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GAUSSIAN
- Referenced in 194 articles
[sw06118]
- Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others...
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Quantum Espresso
- Referenced in 50 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...
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Anderson
- Referenced in 89 articles
[sw15192]
- considerable success and wide usage in electronic structure computations, where it is known as Anderson...
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U-Net
- Referenced in 108 articles
[sw33176]
- ISBI challenge for segmentation of neuronal structures in electron microscopic stacks. Using the same network...
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ABINIT
- Referenced in 48 articles
[sw06111]
- total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules...
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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...
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KSSOLV
- Referenced in 34 articles
[sw06806]
- These types of problems arise in electronic structure calculations, which are nowadays essential for studying...
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SIESTA
- Referenced in 23 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...
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SelInv
- Referenced in 30 articles
[sw13937]
- SelInv can be used in electronic structure calculations...
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ELPA
- Referenced in 25 articles
[sw18389]
- library: scalable parallel eigenvalue solutions for electronic structure theory and computational science...
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MOLPRO
- Referenced in 23 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...
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Multisim
- Referenced in 47 articles
[sw06447]
- intermediate step of constructing real electronic devices with structurally stable hyperbolic chaos, which...
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PARSEC
- Referenced in 19 articles
[sw22333]
- initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC...
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DIMACS
- Referenced in 571 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...
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VASP
- Referenced in 16 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...
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ASE
- Referenced in 16 articles
[sw30602]
- performed through interfaces to many external electronic structure codes or force fields using a uniform...
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pymatgen
- Referenced in 14 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...
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CheFSI
- Referenced in 13 articles
[sw22461]
- functional theory} (DFT) calculations for the electronic structure problem require a solution of the Kohn...
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Wannier90
- Referenced in 13 articles
[sw01010]
- interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited...
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GPAW
- Referenced in 7 articles
[sw22161]
- GPAW - massively parallel electronic structure calculations with python-based software. Electronic structure calculations ... used this approach in implementing an electronic structure simulation software GPAW using the combination...