6533b826fe1ef96bd1285035

RESEARCH PRODUCT

Using Applications and Tools to Visualize ab initio Calculations Performed in VASP

Viktors I. GopejenkoViktors I. GopejenkoAleksejs Gopejenko

subject

Computer scienceAb initio quantum chemistry methodsRelaxation (approximation)Statistical physicsElectric chargePlot (graphics)Visualization

description

Visualization of the results of the ab initio calculations is important for the analysis of these results. It improves the quality of the analysis by supplementing the plain numbers received as the output of the calculations with various graphical images and facilitates the analysis of the results. In addition to that visualization helps avoiding some mistakes or inconsistencies. Various tools have been used in this work to construct the unit cell models of the calculated lattices, to check and analyze the calculated lattice structure before and after the relaxation, to plot total and difference electron charge density maps.

yearjournalcountryeditionlanguage
2018-01-01
https://doi.org/10.1007/978-3-319-95270-3_41