critic: a new program for the topological analysis of solid-state electron densities

DOI10.1016/J.CPC.2008.07.018MaRDI QIDQ603421zbMATH OpenOpenAlexWikidataFDO

Authors A. Otero-De-La-Roza, M. A. Blanco, A. Martín Pendás, Víctor Luaña

Publication date 6 November 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2008.07.018

zbMATH Keywords

electron density\texttt{critic}\texttt{WIEN2k}quantum theory of atoms in molecules (QTAIM)topological analysis

Mathematics Subject Classification ID

Molecular physics (81V55) Statistical mechanics of crystals (82D25) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Recommendations

• Topology of molecular electron density and electrostatic potential with DAMQT
• An implementation of the atoms in molecules theory to the FPLAPW method
• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• Computational tools for the electron localization function topological analysis
• Electron-density critical points analysis and catastrophe theory to forecast structure instability in periodic solids

Cites work

• A method to integrate an atom in a molecule without explicit representation of the interatomic surface
• Electronic structure calculations of solids using the WIEN2k package for material sciences

Cited in

(7)

• CIF2Cell: Generating geometries for electronic structure programs
• Electron-density critical points analysis and catastrophe theory to forecast structure instability in periodic solids
• critic
• An implementation of the atoms in molecules theory to the FPLAPW method
• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• Topology of molecular electron density and electrostatic potential with DAMQT
• Computational tools for the electron localization function topological analysis

Describes a project that uses

Uses Software

• PovRay
• Lua
• WIEN2k
• gnuplot
• Geomview

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