• GAUSSIAN

• Referenced in 181 articles [sw06118]
• Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others...

• Quantum Espresso

• Referenced in 43 articles [sw06129]
• integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density ... opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available ... QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested ... original authors of novel electronic-structure algorithms and applied in the last twenty years...

• Anderson

• Referenced in 74 articles [sw15192]
• considerable success and wide usage in electronic structure computations, where it is known as Anderson...

• ABINIT

• Referenced in 45 articles [sw06111]
• total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules...

• WIEN2k

• Referenced in 43 articles [sw04975]
• program package WIEN2k 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...

• KSSOLV

• Referenced in 32 articles [sw06806]
• These types of problems arise in electronic structure calculations, which are nowadays essential for studying...

• SIESTA

• Referenced in 22 articles [sw05949]
• computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations ... approaches, such as plane-wave and all-electron methods.The possibility of treating ... large systems with some first-principles electronic-structure methods has opened up new opportunities...

• SelInv

• Referenced in 25 articles [sw13937]
• SelInv can be used in electronic structure calculations...

• ELPA

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

• MOLPRO

• Referenced in 20 articles [sw06125]
• initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner ... accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference...

• PARSEC

• Referenced in 19 articles [sw22333]
• initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC...

• DIMACS

• Referenced in 530 articles [sw08221]
• many assumptions about implementation methods and data structures. It provides an opportunity to develop ... algorithm implementations, instance generators, bibliographies, and other electronic artifacts. The challenge organizers are also producing...

• VASP

• Referenced in 14 articles [sw19550]
• atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first ... VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local...

• CheFSI

• Referenced in 12 articles [sw22461]
• functional theory} (DFT) calculations for the electronic structure problem require a solution of the Kohn...

• Wannier90

• Referenced in 12 articles [sw01010]
• interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited...

• pymatgen

• Referenced in 11 articles [sw21647]
• representation of Element, Site, Molecule, Structure objects. Extensive input/output support, including support for VASP ... Pourbaix diagrams, diffusion analyses, reactions, etc. Electronic structure analyses, such as density of states...

• WIEN97

• Referenced in 10 articles [sw14850]
• program package allows you to perform electronic structure calculations of solids using the full-potential ... among the most accurate schemes for band structure calculations. It is based on density functional ... gradient approximation (GGA). It is an all-electron scheme including relativistic effects...

• MIKA

• Referenced in 6 articles [sw08891]
• MIKA: Multigrid-based program package for electronic structure calculations. A general real-space multigrid-based ... state-of-the-art electronic structure calculations is described. The most important part ... multiple geometries. We show examples from electronic structure calculations employing nonlocal pseudopotentials and/or the jellium...

• fhi98PP

• Referenced in 10 articles [sw17871]
• initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory...

• ASE

• Referenced in 9 articles [sw30602]
• performed through interfaces to many external electronic structure codes or force fields using a uniform...