• 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 electronic-structure calculations and materials modeling, based on density-functional 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 all-electron 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 density-functional 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...
  • FHI-aims

  • Referenced in 2 articles [sw26731]
  • aims: Full-Potential, All-Electron Electronic Structure Theory with Numeric Atom-Centered Basis Functions. Fritz ... efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials ... semilocal and hybrid) and many-body perturbation theory. FHI-aims is particularly efficient for molecular...
  • Ergo

  • Referenced in 2 articles [sw37384]
  • scaling electronic structure calculations. Ergo is a C++ program for all-electron 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 N-electron 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 poly-atomic systems using density-functional 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 tight-binding. 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 full-potential ... schemes for band structure calculations. It is based on density functional theory and uses ... gradient approximation (GGA). It is an all-electron scheme including relativistic effects...
  • VASP

  • Referenced in 14 articles [sw19550]
  • atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first ... body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations ... Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions ... ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) 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 open-source ab initio electronic structure program. The Psi4 program ... chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster ... computations of both standard and emerging electronic structure methods on conventional and high-performance 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 ... self-consistent calculation of the electronic structure of a periodic solid, the program...