Skip to Content Skip to Search Skip to Utility Navigation Skip to Top Navigation
Los Alamos National LaboratoryCenter for Integrated Nanotechnologies
Helping you understand, create, and characterize nanomaterials
DOE

CINT Capabilities: Theory & Simulation

Prediction/Analysis - Modeling and computational techniques that explain structure/property relationships and provide verifiable hypotheses
  • thumbnail of

Prediction & Analysis

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

Techniques: molecular dynamics and Monte Carlo simulations.

Contact:
Dr. Gary Grest

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 Polymer Reference Interaction Site Model (PRISM) theory; molecular dynamics simulations.

Contact:
Dr. Amalie Frischknecht

TRAMONTO

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

Contact:
Dr. Amalie Frischknecht

Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

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

Contact:
Dr. Mark Stevens

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

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

Large-Scale Molecular Dynamics Simulations of Biomolecules and Molecular Motors

Techniques: molecular dynamics simulations.

Contact:
Dr. Sergei Tretiak

MEsoscale Multi-physics PHase fIeld Simulator (MEMPHIS)

A parallel 3D phase field code for simulating microstructure evolution. Current models include physical vapor deposition (PVD), quantum dot growth, surface corrosion, dendritic growth, spinodal decomposition.

Contact:
Dr. Remi Dingreville

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

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

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

Theory of Ultrafast Optical Probes of Correlated Systems

Techniques: Interpretation of experimental ultrafast data; exact quantum dynamics simulations, slave-boson mean-field modeling and Gutzwiller variational wavefunction approach.

Contact:
Dr. Stuart Trugman
Dr. Jian-Xin Zhu

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. Jian-Xin Zhu

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. Jian-Xin Zhu

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. Jian-Xin Zhu

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. Jian-Xin Zhu

FDTD and MODE Simulations

CINT has extensive electromagnetic software modeling capabilities. We can model E&M field propagation using Finite Difference Time Domain 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