Topological analysis of charge densities obtained from experiment and plane-wave calculations

被引:0
|
作者
Korlyukov, Alexander A. [1 ]
Antipin, Mikhail Yu. [1 ]
机构
[1] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpds, Moscow, Russia
来源
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2011年 / 67卷
关键词
DFT calculations; charge density; topological analysis;
D O I
10.1107/S010876731109578X
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
MS.76.5
引用
收藏
页码:C170 / C171
页数:2
相关论文
共 50 条
  • [31] Density functional calculations of Pd nanoparticles using a plane-wave method
    Vines, Francesc
    Illas, Francesc
    Neyman, Konstantin M.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (38): : 8911 - 8915
  • [32] Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations
    Evarestov, RA
    Smirnov, VP
    Tupitsyn, II
    Usvyat, DE
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 104 (02) : 110 - 113
  • [33] PRACTICAL ERROR BOUNDS FOR PROPERTIES IN PLANE-WAVE ELECTRONIC STRUCTURE CALCULATIONS
    Cances, Eric
    Dusson, Genevieve
    Kemlin, Gaspard
    Levitt, Antoine
    SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 44 (05): : B1312 - B1340
  • [34] ADAPTIVE RIEMANNIAN METRIC FOR PLANE-WAVE ELECTRONIC-STRUCTURE CALCULATIONS
    GYGI, F
    EUROPHYSICS LETTERS, 1992, 19 (07): : 617 - 622
  • [35] NUMERICAL-ANALYSIS OF PLANE-WAVE SCATTERING FROM DIELECTRIC GRATINGS
    YSUURA, K
    TOMITA, M
    ELECTRONICS & COMMUNICATIONS IN JAPAN, 1978, 61 (07): : 70 - 78
  • [36] A One-Dimensional Model for Photoemission Calculations from Plane-Wave Band Structure Codes
    Ono, Ryota
    Kruger, Peter
    E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY, 2018, 16 : 49 - 52
  • [37] Determination of the Electric Dipole Moment of a Molecule from Plane-Wave Density Functional Theory Calculations
    Byeong June Min
    Journal of the Korean Physical Society, 2020, 76 : 667 - 669
  • [38] Determination of the Electric Dipole Moment of a Molecule from Plane-Wave Density Functional Theory Calculations
    Min, Byeong June
    JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2020, 76 (08) : 667 - 669
  • [39] PLANE-WAVE SCATTERING FROM RANDOM SURFACES
    SCHLUP, WA
    ZEITSCHRIFT FUR ANGEWANDTE MATHEMATIK UND MECHANIK, 1987, 67 (05): : T446 - T447
  • [40] PLANE-WAVE DIFFRACTION FROM BIPERIODIC STRUCTURE
    ILINSKII, AS
    KOSICH, NB
    RADIOTEKHNIKA I ELEKTRONIKA, 1974, 19 (06): : 1171 - 1177