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...tronic structure calculations within the framework of [[density functional theory]]. In addition to the self-consistent calculation of the [[electronic struc * [[Atompaw]] Software package for electron configuration calculations ...

...Atomistix]] Virtual NanoLab''' ('''VNL''') is a commercial point-and-click software for simulation and analysis of physical and chemical properties of [[Nanote ...al NanoLab provides a user-friendly approach to atomic-scale modeling. The software contains a set of interactive instruments that allows the user to design [[ ...

...[Electronic correlation|correlated]] calculations and [[density functional theory]] calculations. ...l=https://web.archive.org/web/20151024000736/http://www-theor.ch.cam.ac.uk/software/cadpac.html|date=October 24, 2015|title=CADPAC web site}} ...

{{Infobox software |developer = Software for Chemistry & Materials ...

{{Infobox software ...ch as [[Gaussian (software)|Gaussian]] and [[GAMESS]]: it is [[open-source software|open-source]], has an [[object-oriented]] design, and is created from the b ...

{{Short description|Software for condensed matter physics}} {{Infobox software ...

{{Infobox software ...2001|chapter= Appendix A. A.2.5 Jaguar|pages=337}}</ref> It is commercial software marketed by the company [[Schrödinger (company)|Schrödinger]]. The program ...

{{Short description|Physics software package}} {{Infobox software ...

{{Infobox software ...roprietary]]: [[freeware]] in UK; demo, serial, parallel, site-wide, joint software development ...

...esset perturbation theory]] to second order (MP2) and [[density functional theory]] (DFT). *[[List of quantum chemistry and solid-state physics software]] ...

{{Infobox software | discontinued = <!-- Set to yes, if software is discontinued, otherwise omit. --> ...

{{Infobox software | genre = [[Density functional theory]] ...

{{Infobox software ...unctional Theory]] programs for building tight binding models. The Density Functional Tight Binding program can be applied to systems with periodic boundary cond ...

{{Infobox software ...Post-Hartree–Fock]] electron correlation methods, and [[density functional theory]].<ref name=Homepage /><ref name="PirhadiSunseri2016" /> The program can co ...

{{Short description|Danish software company}} industry = Nanotechnology software | ...

...ent density-functional theory''' ('''TDDFT''') is a [[quantum mechanical]] theory used in physics and chemistry to investigate the properties and [[Molecular ...ndent effective potential at any given instant depends on the value of the density at all previous times. Consequently, the development of time-dependent appr ...

{{Infobox software | genre = [[Ab initio quantum chemistry methods]], [[Density functional theory]] ...

{{Infobox software ...{Cite journal|doi=10.1002/jcc.21576|pmid= 20928852|pages= 2967–2970|title= Software news and update: TmoleX-A graphical user interface for Turbomole|journal= J ...

...Foundry {{abbr|PaaS|platform as a service}} software supported by Pivotal Software * [[Programming Computable Functions]], a functional programming language ...

{{Infobox software ...b initio quantum chemistry methods|ab initio]] [[computational chemistry]] software package which includes quantum chemical and molecular dynamics functionalit ...