TREX-Codes

In engineering, the ability to optimize materials properties often requires a deep understanding of the relationship between chemical-atomistic structures and the physical properties of the material itself, even both in its solid and fluid phases. Monte Carlo methods allow for a reliable calculation of thermodynamic properties to better predict chemical and physical properties of materials, which is useful not only for engineering but also for science.

TREX developments target eight different codes belonging to the scientific domain of quantum chemistry, not all of them being exclusively QMC codes: TurboRVB, CHAMP, QMC=Chem, NECI, Quantum Package, GammCor, TREXIO and QMCkl.

 

 

NECI code

NECI

NECI implements the full configuration interaction quantum Monte Carlo method, a particularly efficient formulation of the full configuration interaction.

GammCor code

GAMMCOR

GammCor performs calculations of interaction energies for ground- and excited-state multireference wave functions, and range-separated multiconfiguration DFT energy with the long-range-AC/AC0 correlation correction.

TurboRVB code

TurboRVB

TurboRVB is a package for ab initio QMC simulations of both molecular and bulk electronic systems.

CHAMP code

CHAMP

The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo package for electronic structure calculations of molecular systems

QMC=Chem

QMC = Chem

QMC=Chem is a quantum Monte Carlo package for electronic structure calculations of molecular systems.

Quantum Package

Quantum Package

Quantum Package is an electronic structure software focused on wave function methods (configuration interaction) combined with density functional theory.