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

被引：1

作者：

Gopejenko, Viktors ^{[1
,2
]}

Gopejenko, Aleksejs ^{[3
]}

机构：

[1] ISMA Univ, Riga, Latvia

[2] Ventspils Univ Coll, Ventspils, Latvia

[3] Univ Latvia, Inst Solid State Phys, Riga, Latvia

来源：

AUGMENTED REALITY, VIRTUAL REALITY, AND COMPUTER GRAPHICS, AVR 2018, PT I | 2018年 / 10850卷

关键词：

Visualization of the ab initio calculations; Model; Crystalline lattice; Total and difference electron charge density map; ODS; PARTICLES; BEHAVIOR;

D O I：

10.1007/978-3-319-95270-3_41

中图分类号：

TP18 [人工智能理论];

学科分类号：

081104 ; 0812 ; 0835 ; 1405 ;

摘要：

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.

引用

页码：489 / 496

页数：8

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