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

共 50 条

[21] AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR GRAGMENTS
CHRISTOF.RE
MAGGIORA, GM
GENSON, DW
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1969, (SEP): : P158 - &
[22] Exploiting synchrotron infrared spectra using ab initio calculations
Roy, Pascale
Qi, Z.
Brubach, J. -B.
Favarro, L.
Piralli, O.
Vervloet, M.
WMSCI 2005: 9TH WORLD MULTI-CONFERENCE ON SYSTEMICS, CYBERNETICS AND INFORMATICS, VOL 6, 2005, : 51 - 55
[23] Theoretical investigation of phenazine derivatives by using ab initio calculations
M. Yildiz
M. Karakaya
Indian Journal of Physics, 2014, 88 : 439 - 448
[24] Modeling of a carbon nanotube junction with ab-initio software VASP
Velmre, E.
Klopov, M.
Udal, A.
BEC 2008: 2008 INTERNATIONAL BIENNIAL BALTIC ELECTRONICS CONFERENCE, PROCEEDINGS, 2008, : 75 - 78
[25] Benzooxirene. Ab initio calculations
Lewars, E
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 360 : 67 - 80
[26] Ab initio calculations of lithium hydride
Lee, BK
Stout, JM
Dykstra, CE
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 400 : 57 - 68
[27] Ab initio calculations of giant magnetoresistance
Binder, J
Zahn, P
Mertig, I
JOURNAL OF APPLIED PHYSICS, 2000, 87 (09) : 5182 - 5184
[28] AB INITIO CALCULATIONS ON ALLYL RADICAL
HINCHLIFFE, A
CHEMISTRY AND PHYSICS OF LIPIDS, 1971, 11 (01) : 131 - +
[29] Ab initio calculations of the spectrum of lawrencium
Kahl, E., V
Raeder, S.
Eliav, E.
Borschevsky, A.
Berengut, J. C.
PHYSICAL REVIEW A, 2021, 104 (05)
[30] Ab initio calculations of giant magnetoresistance
1600, Am Inst Phys, Woodbury, NY, USA (87):

← 1 2 3 4 5 →