OPTIMAL MESHES FOR INTEGRALS IN REAL-SPACE AND RECIPROCAL-SPACE UNIT CELLS

被引：205
|
作者：
MORENO, J [1 ]
SOLER, JM [1 ]
机构：
[1] UNIV AUTONOMA MADRID,DEPT FIS MAT CONDENSADA,E-28049 MADRID,SPAIN
来源：
PHYSICAL REVIEW B | 1992年 / 45卷 / 24期
关键词：
D O I：
10.1103/PhysRevB.45.13891
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a detailed method to construct uniform meshes for fast Fourier transforms in electronic-structure calculations. We show that a drastic reduction in the mesh size can be frequently achieved by using an unconventional set of primitive lattice vectors. The same method can be applied also to obtain optimum sets of special points for Brillouin-zone integrals, generalizing previous schemes.
引用
收藏
页码：13891 / 13898
页数：8
相关论文
共 50 条
  • [31] Hybrid real- and reciprocal-space full-field imaging with coherent illumination
    Li, Po-Nan
    Wakatsuki, Soichi
    Pianetta, Piero A.
    Liu, Yijin
    JOURNAL OF OPTICS, 2020, 22 (11)
  • [32] Reciprocal-space analysis of photoluminescence and photoluminescence excitation spectra
    Yoo, SD
    Aspnes, DE
    Rhee, SJ
    Ko, HS
    Kim, YM
    Woo, JC
    COMPOUND SEMICONDUCTORS 1995, 1996, 145 : 313 - 318
  • [33] Real-space fluctuations of effective exchange integrals in high-Tc cuprates
    Petit, S.
    Lepetit, M. -B.
    EPL, 2009, 87 (06)
  • [34] Real-space surface crystallography
    Rabalais, JW
    AMERICAN LABORATORY, 2001, 33 (14) : 13 - 16
  • [35] Reciprocal-space imaging of a real quasicrystal. A feasibility study with PILATUS 6M
    Weber, Thomas
    Deloudi, Sofia
    Kobas, Miroslav
    Yokoyama, Yoshihiko
    Inoue, Akihisa
    Steurer, Walter
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 : 669 - 674
  • [36] A reciprocal-space formulation of mixed quantum-classical dynamics
    Krotz, Alex
    Provazza, Justin
    Tempelaar, Roel
    JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (22):
  • [37] On the symmetry of real-space renormalisation
    Brody, DC
    Ritz, A
    NUCLEAR PHYSICS B, 1998, 522 (03) : 588 - 604
  • [38] Real-Space Evolutionary Annealing
    Lockett, Alan J.
    Miikkulainen, Risto
    GECCO-2011: PROCEEDINGS OF THE 13TH ANNUAL GENETIC AND EVOLUTIONARY COMPUTATION CONFERENCE, 2011, : 1179 - 1186
  • [39] MaXrd updated with emphasis on model construction and reciprocal-space simulations
    Ramsnes, Stian Penev
    Larsen, Helge Bovik
    Thorkildsen, Gunnar
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2020, 53 : 1620 - 1624
  • [40] CYCLOPS - a reciprocal-space explorer based on CCD neutron detectors
    Ouladdiaf, Bachir
    Archer, John
    Allibon, John R.
    Decarpentrie, Philippe
    Lemee-Cailleau, Marie-Helene
    Rodriguez-Carvajal, Juan
    Hewat, Alan W.
    York, Scott
    Brau, Daniel
    McIntyre, Garry J.
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2011, 44 : 392 - 397
12345