CINT Capabilities: Theory & Simulation
Prediction & Analysis
Techniques: molecular dynamics and Monte Carlo simulations.
Contact:
Gary Grest
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:
Amalie Frischknecht
A parallel, classical density functional theory code for inhomogeneous atomic and polymeric fluids.
Contact:
Amalie Frischknecht
A parallel molecular dynamics code for classical atomistic and coarse grained level simulations.
Contact:
Mark Stevens
Techniques: Molecular dynamics simulations
- Atomistic simulations of interactions between coated nanoparticles
- Simulation of charged polymers
- Molecular simulation of interfacial phenomena
Contact:
Mark Stevens
Techniques: quasi-particle density matrix response formalism in combination with time-dependent density functional theory.
Contact:
Sergei Tretiak
Techniques: molecular dynamics simulations.
Contact:
Sergei Tretiak
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:
Rémi Dingreville
- 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:
Sergei Tretiak
Techniques: density functional theory and solid-state (e.g. tight-binding) approaches.
Contact:
Sergei Tretiak
Techniques: exact diagonalization, Lanczos, and numerical quantum dynamics in a large many-body Hilbert space.
Contact:
Stuart Trugman
Techniques: Interpretation of experimental ultrafast data; exact quantum dynamics simulations, slave-boson mean-field modeling and Gutzwiller variational wavefunction approach.
Contact:
Stuart Trugman
Jian-Xin Zhu
- 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:
Jian-Xin Zhu
Analytical and numerical technique: Lattice Bogoliubov-de Gennes theory.
Contact:
Jian-Xin Zhu
- 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:
Jian-Xin Zhu
Analytical techniques: Keldysh non-equilibrium Green's function; scattering theory based on transfer matrix and Blonder-Tinkham-Klapwij theory.
Contact:
Jian-Xin Zhu
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:
Igal Brener
