The integrated environment for semi-automatic simulations of crystals using GULP program

MaRDI QIDQ4997775zbMATH OpenFDO

Authors Dmitriĭ Borisovich Izergin, Dmitriĭ al'Bertovich Zakhar'Evich

Publication date 30 June 2021

Full work available at URL http://mathnet.ru/eng/chfmj13

zbMATH Keywords

atomistic simulationcrystal latticedefectsGULPphase diagrams

Mathematics Subject Classification ID

Mathematical modeling or simulation for problems pertaining to statistical mechanics (82-10) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

Recommendations

• The General Utility Lattice Program (<scp>GULP</scp>)
• An interactive simulation program for visualizing complex phenomena in solids
• DL visualize
• CIF2Cell: Generating geometries for electronic structure programs
• An effective introduction to structural crystallography using 1D Gaussian atoms

Cites work

• The General Utility Lattice Program (<scp>GULP</scp>)
• USPEX-evolutionary crystal structure prediction

Cited in

(6)

• Shell: A code for lattice dynamics and structure optimisation of ionic crystals
• The General Utility Lattice Program (<scp>GULP</scp>)
• CIF2Cell: Generating geometries for electronic structure programs
• DL visualize
• ARTEMIS: \textit{ab initio} restructuring tool enabling the modelling of interface structures
• qvasp: a flexible toolkit for VASP users in materials simulations

Describes a project that uses

Uses Software

• GDIS
• USPEX
• GULP

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