REU Projects

The research activities of the LA-SiGMA are organized into three Science Drivers (SD) and the CyberTools and Cyberinfrastructure (CTCI) group:

• SD1: Electronic and Magnetic Materials
• SD2: Materials for Energy Storage and Generation
• SD3: Biomolecular Materials
• CTCI

These are broad, and sometimes overlapping, areas where faculty from diverse departments (Mathematics, Computer Science, Physics, Civil Engineering, Petroleum Engineering, Mechanical Engineering, Electrical and Computing Engineering, etc.) collaborate in multidisciplinary projects. Our REU students will learn how to use some of the nation's largest supercomputers, may participate in the setup and management of large-scale simulations, and may take on an important role in the analysis and visualization of the simulation results.

Projects in which REU students can participate are listed under the "Proposed REU Student Projects" section. Below, you can also click on each SD or CTCI to learn more about the research and faculty involved. For an extended version of the research being done, please take a look at LA-SiGMA's research program and the LA-SiGMA projects' page.

• Proposed REU Student Projects

  • LAMMPS on GPUs for Biomaterial Transport. Graphics Processing Units (GPUs) are pervasive in computer gaming environments but also provide a relative inexpensive platform for fast highly parallelized scientific computation. The objective of this REU project is to go through the necessary implementation steps to run LAMMPS on GPUs, and solve a simple test problem of transport of a bio-molecule in an aqueous environment. Since implementation of LAMMPS, which is a very widely used code for Molecular Dynamics Simulation, on GPUs is still in the development stage, performance and other technical issues still need be evaluated. Part of the effort of the student in this project will be directed to collecting data facilitating this evaluation based on the test problem. The REU student will have the opportunity to interact with a graduate student and a post-doctoral associate in addition to faculty and some members of the LAMMPS development team at Sandia National Labs. The bio-molecule transport test problem is highly relevant to bio-medical applications such as drug delivery and bio-analytical diagnosis.
    
    
    
    Ab-initio, Predictive Calculations for Optoelectronic and Advanced Materials Research. Physics could be defined as "the branch on science dealing with fundamental forces of nature and the motion and properties of matter-energy in space-time." Several important equations of physics pertain to energy in one form or another. Practical properties of materials (molecules, nanostructures, semiconductors, etc.) strongly depend on the energy levels of the electrons in them. This Summer Research Experience for Undergraduates (REU) is focused on various aspects of determining the electronic energies of materials and related properties for applications (i.e., in the design and fabrication of devices). Specifically, REU scholars involved in this project will experience several aspects of this work, including extensive computations, online literature search, the reading of selected articles, the preparation of presentations and, possibly, of publications. The scope and depth of the involvement of a scholar in the diverse research tasks will be partly determined by her/his classification (i.e., taking into account the courses already taken).
    
    Synthesis routes of some half-metallic rare earth transition metal oxide nanoparticles and nanomaterials and investigation of their magnetic and transport properties. Synthesis routes have significant importance in tailoring nanoparticles and nanostructured materials to have specific desired physical properties. Our research investigates synthesis routes to obtain desired electric and magnetic properties in half-metallic rare earth transition metal oxide nanoparticles and nanostructured materials. Nanocrystals and nanocrystalline materials having different chemical compositions will be synthesized by a variety of synthesis routes. Then structural and composition characterization techniques will be used to determine crystal quality based on desired structure and composition requirements. Specific samples having the desired qualities of structure and composition will be selected to undergo magnetic and charge transport properties characterization. The characterization results will be analyzed and the information that is gained used to adjust the synthesis routes to optimize achieving the desired electric and magnetic properties. Student participation in the project, especially that of African-American students, will be strongly encouraged. This is especially important since African-Americans are poorly represented in the physics/materials science areas and their participation in the project may encourage interest to pursue those directions.
    
    Healing-on-demand composite for hydrogen storage and transportation. The objective of this research is to understand and develop a novel healing-on-demand composite so that it would be used for storage and transportation of pressurized hydrogen using pipeline and storage tank, and would heal structural-length scale damage and leaking autonomously, repeatedly, efficiently, timely, and molecularly. This will be a shape memory polymer (SMP) fiber reinforced thermosetting polymer composite dispersed with thermoplastic particles and percolated multiwalled carbon nanotubes. We are looking for highly motivated undergraduate students who are interested in materials science and energy storage and transportation. It is expected that the undergraduate student(s) will team up with graduate students in a well equipped composite materials and structures lab. The work for the undergraduate student(s) include understanding the science behind the proposed research and gaining hands-on experience and skills in terms of materials selection, characterization, specimens preparation, experimental testing, and thermomechanical modeling.
    
    Molecular Dynamics Simulation on Core-Shell Copper/Carbon Layers and Compound/ Protein Interaction. The core-shell structure of copper nano-particle covered by carbon layers has shown potential for fuel cell, corrosion protection applications. Coating copper nano-particles with a carbon layer appears to protect the copper against oxidation, while allowing the copper nano-particles to retain useful properties. We will perform first principles DFT simulation on the copper atoms/cellulose segment model (two cellulose units and bound with Cu atoms to each electron-rich oxygen atoms in the cellulose unit). The Vienna Ab-initio Simulation Package (VASP) integrated into MedeA will be utilized to efficiently perform simulation. In the mean time, we will test and optimize the efficiency of the HPC simulation on the LONI machines. We will analyze the results and propose copper binding model to explain the possible core-shell formation mechanism. In the meantime, ICM docking of compound/protein and molecular dynamics simulation of the interaction will be performed force field based NAMD/CHARMM/AMBER11 to elaborate the compound/protein interaction. The results will support possible related drug design.
    
    Visualization and Analysis in Materials Science. Three-dimensional (and higher) datasets of materials have been acquired at world-class synchrotron X-ray and neutron imaging facilities. These are large datasets, few GB to near TB, and we are in the process of reducing and/or inverting the raw data into interpretable results. The reduction/inversion uses custom-codes written in Mathematica and Matlab and visualization with Avizo and LLNL VisIT. The expected outcomes include new understanding of processes such as hydrogen storage in metal alloys and why high-performance lithium-ion polymer batteries fail after many charge/discharge cycles.
    
    Experimental exploration of novel magnetic materials. This REU research in experimental materials science and condensed matter physics will expose students to the development and characterization of novel materials, including magnetic semiconductors, complex oxides, and nanomaterials. An REU student could work on synthesis of new intermetallic superconductors, thermoelectrics, and magnetic materials and measure their physical properties at temperatures near absolute zero and in high magnetic fields. Other projects involve in the synthesis and low temperature characterization of low dimensional correlated electron systems.
    
    Strongly Correlated electronic systems. This project is motivated, in part, by a variety of complex emergent phenomena, including high-temperature superconductivity and quantum criticality. These correlated materials form the basis of future high-tech devices and their proper theoretical understanding is paramount for technological progress. Interest is also driven by the rapid development of new computational approaches to simulate the many-body problem.
    
    Accelerated Physics and Chemistry codes using GPU (Graphics Processing Unit). The student will have access to a new GPU cluster and would work with faculty in Physics, Chemistry, and Computer Science to implement simple GPU accelerated calculationsin OpenCL, CUDA, or with code written with PGI compilers.
    
    New molecular models for catalysts. We want to develop molecular models for solids used for catalysis. Most often, catalysis is investigated by using methods that use a lot of computer time, but can only investigate fairly small systems (100s of electrons). We intend on bridging this gap by using state of the art and accurate computational methods to help in the development of a new molecular model. This new molecular model will be used to run less expensive simulations of systems that are large enough to get a realistic molecular level understanding of how catalysis works. Basically, we want to translate the accuracy of high level computational methods to the level of thousands of atoms. Any person would have an opportunity to learn and understand how to carry out high level computations on metal oxide clusters, and the process for developing a molecular model based off of this that can be used to investigate a whole nanoparticle or a surface of these atoms.
    
    Development and testing of molecular interactions to model hydrophobic solubility. The molecular-level assembly of materials is driven in large part by the varying solubilities of the constituent groups on a solute. Micelles, for example, are formed by the aggregation of the oily hydrophobic tails of soap molecules in a effort to minimize their contact with water while exposing their polar hydrophilic head groups exposed to the solvent. Such interactions play a significant role not only in micellar assembly, but protein folding and the assembly of drug carriers to name just a few examples. We are interested in the development and testing of new interaction potentials for use in simulations of oil solubilization and ultimately the assembly of biomolecular materials. Students involved in this project will analyze free energies, enthalpies, entropies, and volumes of hydrophobic hydration using molecular dynamics simulation. The results from this research will guide the development of new interaction potentials for use in the molecular design of drug delivery vehicles.
    
    Simulations of hydrogen storage materials. REU students would use Monte Carlo simulations to study the diffusion of hydrogen in model hydrogen storage materials. The amount of hydrogen will be studied as a function of applied H₂ pressure. In addition, simulations will be used to determine the mechanism and free energy barriers to diffusion. The calculated diffusion constants will be compared to results from experiment to verify the simulations. The composition of the materials will be varied in an effort to develop better hydrogen storage materials.
    
    
    A snapshot of a simulation of LaNi₅H₆. La atoms are green, Ni atoms are blue, and H atoms are white.
    
    Guiding Designs using Molecular Simulation. Our computational chemistry group focuses on predicting physical properties and observables using molecular simulations as a computational microscope. We use computational tools to probe the behavior of new materials and substances in advance of their synthesis, and predict intramolecular interactions. One area of interest is predicting solubilities of molecules in a variety of solvents, allowing better control of synthesis. We also study and predict binding interactions, developing tools which can be used in a wide range of areas, from biomaterials to guiding pharmaceutical drug discovery. REU students working in this group will learn molecular simulation techniques and their application at the interface of Chemistry, Physics, Computer Science, Materials, and Biology. This multidisciplinary environment will open new possibilities for the future. Potential student projects include testing a new approach by calculating solubility estimates for small molecules in a range of solvents, and applying new methods to a binding problem of pharmaceutical relevance.
    
    
    
    Molecular dynamics simulation study of self-assembly of Span 80 micelles. Surfactant molecules are important in a large variety of processes such as: biological, as in carrier structures of molecules across cell membranes; commercial, as in detergents and stain removers; and food industry, as in emulsifiers. In this project, using a realistic all-atom inter atomic interaction model, we will perform large-scale molecular dynamics simulations of Span 80 (sorbitan monooleate) surfactant self-assembly in water at concentrations above the critical micelle concentration. The ultimate goal of this study is to develop an atomistic understanding of the mechanism of surfactant aggregation into micelles. Throughout the duration of the project the students will be introduced to the basics of using GROMACS simulation package and the visualization software VMD.
    
    
    
    Single crystal growth and characterization of bilayered ruthenates. Our long-term research goal is to seek for novel quantum phenomena in strongly correlated materials, investigate their underlying physics, and explore their applications. Our current research focuses on perovskite ruthenates. Perovskite ruthenates exhibit a rich variety of fascinating ordered ground states, such as spin-triplet superconductivity, metamagnetic quantum criticality, itinerant ferromagnetism, antiferromagnetic Mott insulating state, and bad metal. The close proximity of these exotic states testifies to the delicate balance among the charge, spin, lattice and orbital degrees of freedom in ruthenates, and provides a remarkable opportunity for observing novel quantum phenomena through controlling external stimuli and for potential applications. This Summer Research Experience for Undergraduates (REU) is focused on single crystal growth and characterization of bilayered ruthenates. Specifically REU scholars will be trained to grow Ca₃(Ru_1-xM_x)₂O₇ (M=Ti and Mn) single crystals using a floating-zone method and measure electronic and magnetic properties of these crystals. The objective of this research is to clarify the mechanism of Mott-insulator transition induced by Ti and Mn doping.
    
    Carbon Nanotube based Energy Storage Devices. With the development of electric vehicles, there is a need to find energy storage devices capable of storing high energy densities (i.e. large amounts of energy per volume of material). The aim of the project is to characterize the use of carbon nanotube arrays as electrodes in supercapacitors and to optimize the fabrication of the supercapacitors to maximize their energy storage capabilities. Carbon nanotubes are excellent candidates due to their superior electrical properties as well as the fact that they provide high surface areas per volume. Both, experimental as well as theoretical studies will be conducted.
    
    Managing Many High Performance Simulations with an Emphasis on Biomolecular Dynamics Simulations. Want to use the nation's fastest supercomputers? Want to use them all or maybe just a few of them all the time, anytime, anywhere? The "Execution Management Team" is developing tools that make such usage modalities common rather than heroic efforts. For this purpose we have developed "ManyJobs" (http://dna.engr.latech.edu/ManyJobs/) and "BigJobs" (http://saga.cct.lsu.edu/projects/abstractions/bigjob). Each has its own strengths and weaknesses. Both have been employed to manage 1000's of simulation tasks in which each task is itself a high performance computing event requiring from 32 to 256 processors. The purpose of this REU is to extend the functionality of these tools to help any LASiGMA researcher more effectively utilize the LONI resources (a network of distributed supercomputers), local resources (their own clusters), national resources (BlueWaters, Kraken, Lonestar...), or whatever computational resources they have access to. A contributing member of this REU can potentially interact with any of the LASiGMA researchers, i.e. work with other REU students or PI's to help them run their simulations using the ManyJobs and/or BigJobs task management tools.
    
    Of course we also have our own set of 1000's of Biomolecular simulations and analysis tasks that we seek to execute. Our particular simulations involve molecular dynamics studies of a biomolecular complex called the nucleosome. The nucleosome is a protein-DNA complex in which the DNA is folded by the protein from the double-helix structure as described by Watson and Crick into a superhelix. We have developed an award winning interactive chromatin modeling webserver (http://dna.engr.latech.edu/icm) and molecular visualization tools (http://dna.engr.latech.edu/vdna) to assist us in our analysis. This is truly interdisciplinary research so there are various ways of contributing to this research experience. Depending on your interest and expertise you may be coding in phython, C/C++, php, tclsh or other shells, performing molecular visualizations (http://dna.engr.latech.edu/~bishop/Movies/ ), conducting mathematical &/or statistical analyses, running molecular dynamics simulations, developing bioinformatics metrics, or any combination of these. And that's just in our lab. If you work with other LASiGMA researchers you may have additional opportunities.
    
    Nanoparticle Movement in Tumor Tissue Blood Vessels. Cancer is a deadly disease affecting many people all over the world. It can be treated by surgery, radiation therapy, chemotherapy etc. or a combination of them. Surgery may be very complicated or not even possible when it is spread to multiple areas of the body. In radiation therapy, radiation can be targeted to the desired area but the damage to surrounding healthy tissue is almost unavoidable. In chemotherapy, the drug may unfortunately confuse rapidly dividing healthy cells of the body, such as bone marrow or hair cells, with cancer cells leading to hair loss or more serious anemia, bleeding and clotting problem[1]. To minimize those side effects, a more efficient and effective mechanism for specific and targeted drug delivery is a necessity. Polymeric nanoparticles, polymeric micelles, dendrimes, liposomes, viral nanoparticles are some of the nanoparticles being studied as potential drug delivery vehicles[2]. The study of the characteristics of the nanoparticle diffusion in blood vessels and out of them into the tumors is important in order to guide the delivery process. In this project a model that combines random walk with diffusion principles is used to study the diffusion of nanoparticle in blood and into tumor tissues. The delivery of nanoparticles to the tumor can be obtained as a function of blood pressure, pore size, pressure gradient across the pore, nanoparticle size and concentration. The expected results of this research is the determination of optimum conditions for drug delivery.
    
    
    Over the summer, the student will be trained in the use of an in house code that tracks nanoparticles in the blood stream and counts them as they leave the blood vessel through a pore and into a tumor, however the student will also be instructed on the details in the code and the theory behind it and will be expected to help in the improvement and adding functionality to the code. We expect by the time this internship starts, the preliminary interactions that are going on at this time, had evolved to a full blown application, thus the student will also be expected to review experimental results and connect them with the simulation process.
    
    [1] A. Coates, et al., "On the receiving end--patient perception of the side-effects of cancer chemotherapy," Eur J Cancer Clin Oncol, vol. 19, pp. 203-8, Feb 1983. [2] K. Cho, et al., "Therapeutic Nanoparticles for Drug Delivery in Cancer," Clinical Cancer Research, vol. 14, pp. 1310-1316, March 1, 2008 2008.
    
    Surface Complexation and Colloidal Stability of Metal Oxide Nanoparticles. Can you imagine a metal or sand dissolved in water? That's right, some things, particularly metals, are insoluble in common solvents; they can only dissolve by reacting with some solvents. Water is a good reagent/solvent only for alkaline and alkaline earth metals that undergo oxidation to form aqueous solutions of the corresponding hydroxides.
    
    In 1847, Michael Faraday was working with aqueous solutions of gold salts and discovered that reduction of these salts not always produce a bulk metallic gold in solid state, but red solutions form instead. He recognized that these solutions still contain the metal, but in a new special form which we now call "colloid". Term "colloid" is used for mixtures with the "solute" particle size ranging from 1 nanometer to 1 micrometer. This means that particles at the lower size end can be as small as some large molecules, but particles at the higher size end can exceed the wavelength of visible light.
    
    Nowadays colloids of many insoluble substances are known, but their preparation requires some special techniques and tricks. One of the most effective routes, is to wrap the colloidal particles (also called nanoparticles) into a layer of highly soluble organic compounds. The resulting adduct might become soluble, if the organic component is attached tightly enough to the particles' surface.
    
    Water-"soluble" colloidal particles can be used in biology and medicine as imaging and delivery agents. Imagine if a drug molecule is attached to the same colloidal particle, but it is slowly released after the whole assemblage arrives to the right place?
    
    Students will learn in this project how to do surface and colloidal chemistry manipulations involving iron oxide nanoparticles and water soluble organic compounds, how to prepare and characterize the colloidal adducts.

• SD1: Electronic and Magnetic Materials

  • Many electronic and magnetic materials are characterized by strong correlations. They are the paradigm for complex emergent phenomena involving the many length scales barrier, as these materials exhibit long-ranged order (on the scale of the sample size) that emerges from atomic spin, orbital, and charge degrees of freedom (on the scale of 10^-10 cm). The current state of the art uses spatially local approximations like Local Density Approximation (LDA) and the Dynamical Mean Field Approximation (DMFA). The goal of this SD is to transform the field by extending these methods to much larger length scales. The development of multiscale methods for strongly correlated electronic and magnetic systems is novel, and involves a team of 26 faculty that includes experts in relevant computational and DFT methods and an experimental team that includes experts in a wide variety of measurement techniques
    
    Broad research areas for undergraduate research projects are:
    
    Multiscale Methods for Strongly Correlated Materials. The SD team focuses on the grand challenge problem of multiscale physics in strongly correlated systems by developing and applying novel methods that systematically incorporate nonlocal corrections to both LDA and DMFA.
    
    Correlated Organic and Ferroelectric Materials. Studies of organometallic conductors and magnets will be performed using porphyrins and iron oxide clusters coated with biocompatible small-molecule capping ligands as testbeds. Porphyrins are excellent model systems for fundamental studies of the interrelationships between electronic properties and structure, due to their robust and versatile structural motifs, which allow production of a rich variety of molecular architectures.
    
    Superconducting Materials. The pairing mechanism in the pnictide materials has not been established. Proposals include phonons, correlation effects enhanced by nesting, or a more novel mechanism involving overscreening of the Fe-Fe interaction by As. Methods that combine LDA and MSMB/DCA will be used by Browne, Moreno, Vekhter, and Jarrell (LSU) and Bagayoko (SU) to study the first two mechanisms. Assessing the overscreening mechanism requires Perdew's new DFT methods, since conventional LDA will not capture the nonlocal effect of an As atom screening the interaction between adjacent Fe atoms, a major feature of the third mechanism. A central question surrounding the cuprates is: "What is under the superconducting dome?" surrounding a Quantum Critical Point (QCP) that was recently found in model calculations. The question of whether the order associated with the QCP, if any, competes with superconductivity must also be addressed. A new generation of massively parallel QMC and MSMB codes will be used to address these questions.
    
    

• SD2: Materials for Energy Storage and Generation

  • Efficient and clean generation and use of energy are major challenges facing the nation and the world. Alliance members study electrochemical cells and capacitors that store and deliver electrical energy, advanced materials for the storage and release of hydrogen, and catalytic reactions that generate hydrogen gas.
    
    Broad research areas for undergraduate research projects are:
    
    Electrochemical Capacitors and Fuel Cell Electrodes Based on Nanotube Forests. Fast, high-energy density, electrical energy storage materials will be a disruptive technological advance for effective utilization of intermittent and distributed power sources from the grid, for design of electrical vehicles, and for regenerative energy capture, including automobile braking. Pratt (Tulane) has carried out the first molecular simulations of proposed supercapacitors based on carbon nanotube (CNT) forests. Zhao (SU) has promising preliminary results for the simulation-guided design of CNT-based fuel cell electrode materials. The goal of this focus area is to use novel MC and ab initio methods to overcome the multiple time scales barrier and study electrical storage materials. The payoff is the ability to design better electrochemical capacitors and fuel cells.
    
    Thermodynamics and Kinetics in H₂ Storage Systems. Among the barriers that hinder the use of hydrogen as a clean alternative to hydrocarbon fuels are absorption/desorption rates, volume/weight ratios, hydride stability, and desorption temperatures of current H₂ storage materials. The Alliance will use novel multiscale MD and MC simulations, kinetic MC, finite element, and finite difference modeling to predict rates of hydrogen uptake/release over time scales reaching 10³ s and extending over several microns for metal alloy storage materials with new catalytic additives. Other Alliance members use X-ray tomography to probe these materials over the same length and distance scales. The goals of this focus area are to predict the influence of catalytic additives in enhancing atomic mobilities and desorption rates in metal hydrides and to explore a wider range of potential hydrogen storage materials. The payoff will be an improved ability to design materials for hydrogen storage.
    
    Catalytic Reactions Involving Metal Oxides. Metal oxides are an important class of catalytic materials used in industry and are implicated in the formation of hazardous materials when formed in the environment. The scarcity of accurate force fields is the barrier that limits modern simulation for these materials. The goal of this focus area is to develop novel, reliable and transferable reactive force fields incorporating polarizabilities and environment dependent atomic charges. The potential parameters will be determined from structural calculations on large systems and charges, and their fluctuation parameters will be calculated from fits to electrostatic potentials. Massively parallel implementations (guided by the CTCI teams) of modern DFT functionals will be used to incorporate the force fields into the calculations of the SD teams. The payoff will be the ability to design better metal oxide catalysts and force fields for use in the other SDs.
    
    

• SD3: Biomolecular Materials

  • Living organisms are composed of the most complex, hierarchically-organized materials known. Proteins, for example, are built from just 20 amino acids and, depending on their sequence, carry out diverse functions including catalysis, signaling, and structural support. The goal of this SD is to develop novel biomolecular material systems for the encapsulation, delivery, and release of therapeutics to targeted tissues.
    
    Broad research areas for undergraduate research projects are:
    
    Unimolecular vehicles. Modern polymerization techniques can precisely synthesize nanoscale polymer components. Efficient coupling reactions, such as the Huisgen "click" reaction, permit individual polymeric units to be linked to larger, modular assemblies that can be built into supramolecular structures for drug and peptide encapsulation that improve their solubility and/or stability in vivo. Grayson (Tulane) will synthesize and characterize a modular library of core molecules and amphiphilic side chains (including pH sensitive and biodegradable functionalities) to explore encapsulation based on architecture and chemistry. Architectures to be synthesized include linear, star, dendrimer, and macrocycle topologies. Encapsulation and hydrophobic dye (pyrene) solubilization in water will be tested using UV-vis. Light scattering will verify the size of the host-guest complexes. Dye-labeled hydrophobic peptide encapsulation will also be investigated. The goal of this focus area is to design better unimolecular encapsulation materials.
    
    Self-assembled delivery vehicles. As a complement to unimolecular carriers, drugs can be entrapped in surfactant assemblies with dimensions less than 100 nm and absorbed via paracellular and transcellular routes in the intestine at rates dependent on the nanoparticle size, surface charge, and hydrophobicity. The goal of this focus area is to combine novel MD and CG simulation and experimental studies to examine the effects of nanoparticle properties on translocation efficacy through cell membranes.
    
    

• CTCI

  • The "glue" that holds the three SDs together are the formalisms, algorithms, and codes to be developed during the course of LA-SiGMA. The CTCI group will allow Alliance members to more efficiently utilize the next generation of 21st-century supercomputers, including Blue Waters. The CTCI group has four focus areas: (i) Novel Architectures [Ramanujan (LSU)], (ii) Execution Management Tools and Environment [Allen (LSU)], (iii) Visualization [Jana (SU)] and, (iv) Distributed Data Management and Provisioning [Kosar (LSU)]. The CTCI group provides the end-to-end computational tools, environments and capabilities to enhance the utilization and productivity of high-performance and distributed Cyberinfrastructure.
    
    Broad research areas for undergraduate research projects are:
    
    Next Generation Monte Carlo Codes [Pratt (Tulane), Jarrell (LSU), Mobley (UNO)]. Monte Carlo (MC) simulations can bypass long time scales by directly calculating free energies associated with activated (long time) processes and by allowing dynamical properties to be studied without following the dynamics serially. MC methods are employed in studies of phase equilibria, nucleation, protein folding, and electronic structure and will be used in all three SD teams. They allow simulations to be split into independent processes representing, for instance, different realizations of quantum state behavior, different parameters (such as temperature), or simply by subdividing the MC Markov process.
    
    Massively Parallel Density Functional Theory and Force Field Methods [Perdew (Tulane), Wick (LA Tech), Bagayoko (SU)].Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) has allowed computational chemistry to become an indispensable tool in all branches of molecular sciences. The force field team will design reactive and transferable (to different state points, mixtures, and interfaces) force fields for improved predictive ability. The computational team will help implement the new DFT functionals and force fields on multicore and heterogeneous platforms to allow SD teams to perform large-scale computations. These high-performance codes will be central to advancing all three SDs. The execution management team (Allen) of the CTCI group will work closely with Perdew, Bagayoko and Wick, to enable complex workflows, ensemble runs, and multiple-stage calculations to exploit the full potential of novel machines like Blue Waters.
    
    Large-scale Molecular Dynamics [Ashbaugh (Tulane), Jha (LSU), Rick (UNO)]. While MC simulations can study the statistical properties of long time scale processes, simulating the dynamics at the molecular level requires Molecular Dynamics (MD) methods. Following the dynamics of multiple length scales (molecular to mesoscopic) demands a sophisticated and consistent treatment of the different length scales. Therefore, reliable MD simulations are critical for multiscale materials simulations. The visualization team (Jana) of the CTCI group will work with the MD team to develop the space-time multiresolution visualization capabilities as well as integrate them within existing immersive and interactive environments.
    
    

LA-SiGMA Site Menu:

LI Site Menu:

"Louisiana has made great investments in IT through its Vision 2020 initiative and through the creation of LONI. Now that we have the resources in place, we need to develop research projects and find the staff who can use the advanced technology in Louisiana to further academics and create more opportunities for business and industry so we can fully capitalize on these investments."
-- Former CCT Director Ed Seidel