XCrySDen is a molecular/crystal structure visualization program.
Quantum ESPRESSO is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale.
This software is Open Source. p4VASP is a visualization suite for the Vienna Ab-initio Simulation Package (VASP).
MIT Photonic-Bands (MPB) package is a free program for computing the band structures (dispersion relations) and electromagnetic modes of periodic dielectric structures, on both serial and parallel computers.
XCrySDen is a molecular/crystal structure visualization program.
Gaussian is an electronic structure program that predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types.
Quantum ESPRESSO is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale.
Dalton is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale.
Dalton is an integrated suite of codes for electronic-structure calculations and materials modeling at the nanoscale.
This software is Open Source. almaBTE consists of a library and a collection of executables allowing the user to calculate thermal transport properties of heterogeneous structures, using only ab-initio data, and solving the phonon Boltzmann Transport Equation (BTE).
