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Los Alamos National LaboratoryCenter for Integrated Nanotechnologies
Helping you understand, create, and characterize nanomaterials
DOE

III. CINT Theory and Simulation Capabilities

Prediction and analysis - Modeling and computational techniques that explain structure/property relationships and provide verifiable hypothesis.
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Prediction & Analysis

FDTD and MODE Simulations

CINT has extensive electromagnetic software modeling capabilities. We can model E&M field propagation using FDTD commercial codes and modes of optical cavities, waveguides, etc, using a separate software for mode calculations. The software packages run in a cluster of high-end workstations.

Contact:
Dr. Igal Brener, ibrener@sandia.gov

Theory and Simulation of Complex Fluids Including Polymers, Polymer Nanocomposites, and Inhomogeneous Charged Fluids

Techniques: molecular theory including classical density functional theory for fluids, self-consistent field theory, and PRISM theory; molecular dynamics simulations.

Contact:
Dr. Amalie Frischknecht, alfrisc@sandia.gov

TRAMONTO

A parallel, classical density functional theory code for inhomogeneous atomic and polymeric fluids.

Contact:
Dr. Amalie Frischknecht, alfrisc@sandia.gov

Computational Models for Complex Fluids, Polymer Melts, and Networks, and Nanoparticle Self-Assembly

Techniques: molecular dynamics and Monte Carlo simulations.

Contact:
Dr. Gart Grest, gsgrest@sandia.gov

First-Principles Quantum and Multi-Scale Modeling of the Structure and Properties of Surfaces, Interfaces, and Defects

Techniques: Kohn-Sham density functional theory, time-dependent density functional theory, the cluster expansion approach, kinetic and statistical Monte Carlo method.

Contact:
Dr. Normand Modine, namodin@sandia.gov

Socorro

A parallel quantum density functional theory code for investigating the electronic structure and predicting ground state and dynamical properties of systems containing up to 1000 atoms.

Contact:
Dr. Normand Modine, namodin@sandia.gov

LAMMPS

A parallel molecular dynamics code for classical atomistic and coarse grained level simulations.

Contact:
Dr. Mark Stevens, msteve@sandia.gov

Simulations Using Atomistic or Coarse-Grained Models for Studying Nanoparticles, Biomolecules, and Polymers

Techniques: Molecular dynamics simulations

  • Atomistic simulations of interactions between coated nanoparticles
  • Simulation of charged polymers
  • Molecular simulation of interfacial phenomena

Contact:
Dr. Mark Stevens, msteve@sandia.gov

Computational Modeling of Nonlinear Optical Responses (e.g. Two-Photon Absorption, Second and Third Harmonic Generations) in Organic and Organo-Metallic Chromophores

Techniques: quasi-particle density matrix response formalism in combination with time-dependent density functional theory.

Contact:
Dr. Sergei Tretiak, serg@lanl.gov

Computer Cluster

A 100-node computer cluster has been installed featuring modern architecture (8CPU/32Gb memory per node) and utilizing fast interconnect technology for parallel computations. The new cluster allow us to increase our computational power by a factor of 10, memory capacity by a factor of 5, and storage capacity by a factor of 10. Furthermore, fast interconnect capabilities will make it possible to run medium/large scalecomputational tasks in parallel.

Contact:
Dr. Sergei Tretiak, serg@lanl.gov

Large-Scale Molecular Dynamics Simulations of Biomolecules and Molecular Motors

Techniques: molecular dynamics simulations.

Contact:
Dr. Sergei Tretiak, serg@lanl.gov

Quantum-Chemical Simulation of Photoinduced Adiabatic and Non-Adiabatic Excited State Dynamics in Conducting Polymers and (Bio)Organic Chromophores
  • CEO: LANL-developed parallel molecular dynamics code based on semiempirical approaches
  • TURBOMOLE: ab initio molecular dynamics package
  • Reduced Hamiltonian models for treating state crossings and conical intersections

Contact:
Dr. Sergei Tretiak, serg@lanl.gov

Theory and Models of Multi-Particle Excitations and Energy/Charge Transport Phenomena in Semiconductor Nanocrystals and their Assemblies

Techniques: density functional theory and solid-state (e.g. tight-binding) approaches.

Contact:
Dr. Sergei Tretiak, serg@lanl.gov

Theory of Quantum Dynamics of Coupled Systems, Including Inelastic Tunneling Dynamics and Fast Optical Probes of Correlated Systems

Techniques: exact diagonalization, Lanczos, and numerical quantum dynamics in a large many-body Hilbert space.

Contact:
Dr. Stuart Trugman, sat@lanl.gov

Theory of Ultrafast Optical Probes of Correlated Systems

Techniques: Interpretation of experimental ultrafast data; exact quantum dynamics simulations.

Contact:
Dr. Stuart Trugman, sat@lanl.gov

First-Principles Quantum Many-Body Theory to Strongly Correlated Electronic Systems
  • First –principles simulations of electronic, magnetic, optical properties in complex metal oxides.
  • Dynamical mean-field theory in combination of density functional theory in local density approximation for bulk d-electron and f-electron materials.
  • First-principles quantum many-body simulations of quantum impurity embedded in metallic host.
  • Construction of low-energy models based on the Wannier functions.

Contact:
Dr. Jianxin Zhu, jxzhu@lanl.gov

Local Electronic Structure and Bulk Properties in Inhomogeneous Superconductors (Including the presence of magnetic field)

Analytical and numerical technique: Lattice Bogoliubov-de Gennes theory.

Contact:
Dr. Jianxin Zhu, jxzhu@lanl.gov

Numerical Simulations and Modeling of Quantum Criticality and Local Electronic Structure in Strongly Correlated Electronic Systems
  • Extended dynamical mean-field theoretical study of Kondo lattice models
  • Cluster dynamical mean-field theory for periodic Anderson lattice models
  • Simulation of single and multiple impurity problem in fermonic and bosonic media
  • Simulation of local electronic structure around Kondo hole and Kondo stripes in Kondo and Anderson lattice models
  • Techniques: Numerical Renormalization Group method; Hirsch-Fye Quantum Monte Carlo Method, Continuous Quantum Monte Carlo Method; Large-N based approach; Gutzwiller approximation; Slave-boson mean-field method

Contact:
Dr. Jianxin Zhu, jxzhu@lanl.gov

Theory of Electrical and Thermal Transport Through Unconventional Junctions out of Equilibrium

Analytical techniques: Keldysh non-equilibrium Green's function; scattering theory based on transfer matrix and Blonder-Tinkham-Klapwij theory.

Contact:
Dr. Jianxin Zhu, jxzhu@lanl.gov

Theory of Ultrafast Optical Probes of Correlated Systems

Techniques: slave-boson mean-field modeling and Gutzwiller variational  wavefunction  approach.

Contact:
Dr. Jianxin Zhu, jxzhu@lanl.gov