
Qbox
 Referenced in 8 articles
[sw18318]
 Architecture of Qbox: A scalable firstprinciples molecular dynamics code. We describe the architecture ... Qbox, a parallel, scalable firstprinciples molecular dynamics (FPMD) code. Qbox is a C++/Message ... Qbox to a variety of firstprinciples simulations of solids, liquids, and nanostructures are briefly...

PyCDFT
 Referenced in 1 article
[sw33370]
 calculations with a massively parallel firstprinciples molecular dynamics code, Qbox, and we benchmark...

SIESTA
 Referenced in 22 articles
[sw05949]
 electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA ... treating large systems with some firstprinciples electronicstructure methods has opened up new opportunities...

phq
 Referenced in 1 article
[sw31964]
 anharmonic free energy of solids from firstprinciples based on our phonon quasiparticle approach ... functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input...

Matlab
 Referenced in 12721 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...

GAMESS
 Referenced in 38 articles
[sw03002]
 GAMESS is a program for ab initio molecular...

FFTW
 Referenced in 505 articles
[sw04126]
 FFTW is a C subroutine library for computing...

PROFESS
 Referenced in 6 articles
[sw04202]
 Introducing PROFESS 2.0: a parallelized, fully linear scaling...

LAMMPS
 Referenced in 60 articles
[sw05952]
 LAMMPS (Largescale Atomic/Molecular Massively Parallel Simulator) is...

ABINIT
 Referenced in 46 articles
[sw06111]
 ABINIT is a package whose main program allows...

NWChem
 Referenced in 39 articles
[sw06127]
 NWChem computes the properties of molecular and periodic...

potfit
 Referenced in 1 article
[sw06332]
 Potfit: effective potentials from ab initio data. We...

PHON
 Referenced in 2 articles
[sw09008]
 PHON: A program to calculate phonons using the...

CASTEP
 Referenced in 15 articles
[sw18310]
 Firstprinciples simulation: ideas, illustrations and the CASTEP...

VASP
 Referenced in 15 articles
[sw19550]
 The Vienna Ab initio Simulation Package (VASP) is...

GitHub
 Referenced in 1991 articles
[sw23170]
 GitHub (originally known as Logical Awesome LLC)[3...

ReaxFF
 Referenced in 19 articles
[sw28391]
 ReaxFF is a program for modeling chemical reactions...

PHONON
 Referenced in 1 article
[sw31965]
 Phonon is a software (see list of Publications...