
CHARMM
 Referenced in 111 articles
[sw05953]
 large molecules. It performs free energy calculations of mutations and drug binding as well ... surfaces derived from experimental and ”ab initio” quantum chemical calculations. In addition, mixed quantum mechanical/classical...

MOLPRO
 Referenced in 18 articles
[sw06125]
 complete system of ab initio programs for molecular electronic structure calculations, designed and maintained ... sets, thus reducing the computational effort for calculations of this quality by two orders ... computational cost with molecular size, accurate ab initio calculations can be performed for much larger...

SIESTA
 Referenced in 21 articles
[sw05949]
 perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids ... wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other...

PARSEC
 Referenced in 19 articles
[sw22333]
 varieties). It is designed for ab initio quantummechanical calculations of the electronic structure...

CONQUEST
 Referenced in 4 articles
[sw02551]
 Recent progress with largescale ab initio calculations: the CONQUEST code. While the success ... performs [MATHEMATICAL SCRIPT CAPITAL O](N ) DFT calculations on parallel computers, and has a demonstrated ... ranging from empirical tightbinding, through ab initio ... tightbinding, to full ab initio , and techniques for calculating ionic forces in a consistent...

transiesta
 Referenced in 5 articles
[sw33754]
 electron transport. We describe an ab initio method for calculating the electronic structure, electronic transport ... compare our results to earlier ab initio DFT calculations or experiments, and we point...

REOS99
 Referenced in 4 articles
[sw00799]
 Transition probability calculations for (openshell) atoms have shown that large wave function expansions ... obtain sufficient accurate results. For abinitio calculations, these wave functions must include the effects...

ShengBTE
 Referenced in 3 articles
[sw17641]
 constants, which can be calculated using thirdparty abinitio packages. Dirac delta distributions arising ... constants from a minimum number of abinitio calculations, using a realspace finitedifference...

almaBTE
 Referenced in 3 articles
[sw20281]
 transport equation for phonons, using only abinitio calculated quantities as inputs. The program...

TURBOMOLE
 Referenced in 7 articles
[sw06652]
 TURBOMOLE  Program Package for ab initio Electronic Structure Calculations. TURBOMOLE is a quantum chemical program...

fhi98PP
 Referenced in 10 articles
[sw17871]
 Ab initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory...

PGSG
 Referenced in 2 articles
[sw11862]
 chain G⊃H⊃K can be calculated ab initio for both singlevalued and double...

PAROPT
 Referenced in 1 article
[sw11857]
 written to extract forcefield parameters from ab initio calculations of potential energy surfaces ... ab initio analytical forces. The ability to use either energies or forces, or a combination ... forces and energies calculated using ab initio techniques and the same quantities calculated using...

DFTFE
 Referenced in 1 article
[sw33910]
 code for largescale density functional theory calculations. We present an accurate, efficient and massively ... code, DFTFE, for largescale abinitio calculations (reaching 100,000 electrons) using Kohn...

CPMCLab
 Referenced in 1 article
[sw19934]
 Matlab package for constrained path Monte Carlo calculations. We describe CPMCLab, a Matlab program ... Hubbard model, to {it ab initio} calculations in molecules and solids. The present package implements...

GEGIO
 Referenced in 1 article
[sw10300]
 associations by using pair potentials from ab initio calculations is presented. The MatsuokaClementiYoshimine...

Z2pack
 Referenced in 1 article
[sw20875]
 models, tightbinding models and ab initio calculations. We apply the method to compute...

wienspeedup
 Referenced in 5 articles
[sw14853]
 efficiency of FPLAPW calculations. Nature of problem: For abinitio studies of the electronic ... method is well known to enable accurate calculations of the electronic structure and magnetic properties...

VASP
 Referenced in 11 articles
[sw19550]
 Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling ... electronic structure calculations and quantummechanical molecular dynamics, from first principles. VASP computes an approximate...

critic
 Referenced in 2 articles
[sw00166]
 other to the ab initio Perturbed Ion (aiPI) density calculated with the pi7 code. Using...