
ELPA
 Referenced in 23 articles
[sw18389]
 library: scalable parallel eigenvalue solutions for electronic structure theory and computational science...

Quantum Espresso
 Referenced in 44 articles
[sw06129]
 codes for electronicstructure calculations and materials modeling, based on densityfunctional theory, plane waves ... opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available...

WIEN2k
 Referenced in 43 articles
[sw04975]
 allows to perform electronic structure calculations of solids using density functional theory ... accurate schemes for band structure calculations. WIEN2k is an allelectron scheme including relativistic effects...

ABINIT
 Referenced in 46 articles
[sw06111]
 charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic ... solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also includes...

PARSEC
 Referenced in 19 articles
[sw22333]
 calculations of the electronic structure of matter, within densityfunctional theory. PARSEC is optimized...

CheFSI
 Referenced in 12 articles
[sw22461]
 principles {it density functional theory} (DFT) calculations for the electronic structure problem require a solution...

FHIaims
 Referenced in 2 articles
[sw26731]
 aims: FullPotential, AllElectron Electronic Structure Theory with Numeric AtomCentered Basis Functions. Fritz ... efficient, accurate allelectron, fullpotential electronic structure code package for computational molecular and materials ... semilocal and hybrid) and manybody perturbation theory. FHIaims is particularly efficient for molecular...

Ergo
 Referenced in 2 articles
[sw37384]
 scaling electronic structure calculations. Ergo is a C++ program for allelectron Hartree ... Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets...

molsturm
 Referenced in 2 articles
[sw33446]
 basis functions. molsturm is a modular electronic structure theory program, which tries to employ concepts...

REL4D
 Referenced in 1 article
[sw24378]
 Recent progress in relativistic electronic structure theory. The formulation and computational aspects of relativistic electronic...

Fanpy
 Referenced in 1 article
[sw37046]
 related ab initio methods in electronic structure theory. The main use of Fanpy ... recently introduced Flexible Ansatz for Nelectron Configuration Interaction (FANCI), where multideterminant wavefunctions are represented ... Fanpy is modular in both implementation and theory: the wavefunction model, the system’s Hamiltonian ... function are all independent modules. This modular structure makes it easy for users...

HONPAS
 Referenced in 1 article
[sw35069]
 most commonly adopted electronic structure theory used in computational chemistry and materials science because ... consuming step is the calculation of the electron repulsion integrals (ERIs) part...

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

GTPack
 Referenced in 2 articles
[sw18755]
 representation theory, crystal and molecular structure tools and applications, e.g., electronic structure tools ... theory or tightbinding. GTPack allows for setting up and retrieving crystal and electronic structure...

WIEN97
 Referenced in 10 articles
[sw14850]
 program package allows you to perform electronic structure calculations of solids using the fullpotential ... schemes for band structure calculations. It is based on density functional theory and uses ... gradient approximation (GGA). It is an allelectron scheme including relativistic effects...

VASP
 Referenced in 14 articles
[sw19550]
 atomic scale materials modelling, e.g. electronic structure calculations and quantummechanical molecular dynamics, from first ... body Schrödinger equation, either within density functional theory (DFT), solving the KohnSham equations ... HartreeFock approach with density functional theory are implemented as well. Furthermore, Green’s functions ... ACFDTRPA) and manybody perturbation theory (2ndorder MøllerPlesset) are available in VASP...

Cucheb
 Referenced in 3 articles
[sw28326]
 problems that arise in electronic structure calculations and density functional theory. We compare our implementation...

Psi4
 Referenced in 7 articles
[sw16552]
 Psi4: An opensource ab initio electronic structure program. The Psi4 program ... chemistry, encompassing Hartree–Fock and densityfunctional theory to configuration interaction and coupled cluster ... computations of both standard and emerging electronic structure methods on conventional and highperformance parallel...

cindo.x
 Referenced in 1 article
[sw10431]
 made by the ab initio theory of electronic structure of atoms and molecules, its applications...

Pwpaw
 Referenced in 2 articles
[sw26737]
 ochl for electronic structure calculations within the framework of density functional theory. In addition ... selfconsistent calculation of the electronic structure of a periodic solid, the program...