Ab initio modeling of electron subsystem of multiatomic crystals: software package. Introduction: This work deals with an application of modern methods and concepts of microscopic solid state theory as based on ab initio uniform approach to numerical modelling of electron subsystem of crystalline solids and performing total energy calculations. A software package was created to facilitate research related to band calculations, total energy per unit cell, crystal binding energy analysis. This package called ”SCPPBAND” for Self-Consistent Pseudopotential Band calculation, enables the study of the influence of electron energy spectrum details on lattice stability, and thereby predicts condition for crystal phase transition. ..
Keywords for this software
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- Gasimov, Baba: Ab initio modeling of electron subsystem of multiatomic crystals: software package (2013)