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...nd Optimization), "is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on densit

[[Category:Software]][[Category:Chemistry]][[Category:Structure]] ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, couple

[[Category:Software]][[Category:Chemistry]][[Category:Structure]] MOLDEN is a pre- and post processing program of molecular and electronic structure.

...d and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and ...ossibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA pro

...onent crystalline solids. CASM interfaces with first-principles electronic structure codes, automates the construction and parameterization of effective Hamilto ...Van der Ven, J. C. Thomas, Q. Xu, J. Bhattacharya “Linking the electronic structure of solids to their thermodynamic and kinetic properties”, Mathematics and

...is a computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principl In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis s

...many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

Gaussian 16 is the latest in the Gaussian series of electronic structure programs. Gaussian 16 is used by chemists, chemical engineers, biochemists,

..., a plane wave density functional theory code, used in studying electronic structure of materials. ...sso is a plane wave density functional theory code used for the electronic structure calculations of materials.