HTP Computer Codes

Molecular Dynamics Simulations

Two-Dimensional MD

Three-Dimensional Liquid MD

Thermal Conductivity MD & G-K Relation

 

Monte Carlo Simulations

Mobility (Drift velocity)

Barrier Phonon Energy Conversion

Phonovoltaic Cell

 

Density Functional Theory

–  ABINIT

Input file for the electronic structure calculation in liquid metal GaInSn

– Quantum Espresso

Input files for the anharmonic phonon-phonon lifetimes in Ge.

Program to evaluate Gamma-point phonon lifetimes using Quantum Espresso output

– VASP

INCAR for AIMD in liquid metal GaInSn

– WIEN2K

Input files for the self-consistent field (SCF) calculations in PbTe