Screened Coulomb interaction in the maximally localized Wannier basis

被引：239
|
作者：
Miyake, Takashi [1 ]
Aryasetiawan, F.
机构：
[1] AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
来源：
PHYSICAL REVIEW B | 2008年 / 77卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.77.085122
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase approximation. The method is applied to the 3d transition metals and a perovskite (SrVO3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.
引用
收藏
页数：9
相关论文
共 50 条
  • [21] Maximally localized Wannier functions for simulations with supercells of general symmetry
    Silvestrelli, PL
    PHYSICAL REVIEW B, 1999, 59 (15): : 9703 - 9706
  • [22] Ionicity scale based on the centers of maximally localized Wannier functions
    Abu-Farsakh, Hazem
    Qteish, Abdallah
    PHYSICAL REVIEW B, 2007, 75 (08):
  • [23] Ab initio molecular dynamics with maximally localized Wannier functions
    Sharma, M
    Wu, YD
    Car, R
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 95 (06) : 821 - 829
  • [24] Automated mixing of maximally localized Wannier functions into target manifolds
    Qiao, Junfeng
    Pizzi, Giovanni
    Marzari, Nicola
    NPJ COMPUTATIONAL MATERIALS, 2023, 9 (01)
  • [25] Modeling realistic nanostructures with maximally-localized Wannier functions
    Marzari, Nicola
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
  • [26] Analytical treatment of the Yukawa screened Coulomb interaction in a plane-wave basis
    Aggarwal, Priyanka
    Hazra, Ram Kuntal
    Kapil, Bharti
    Di Marco, Igor
    PHYSICS OPEN, 2025, 22
  • [27] Propagation of maximally localized Wannier functions in real-time TDDFT
    Yost, Dillon C.
    Yao, Yi
    Kanai, Yosuke
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (19):
  • [28] Automated construction of maximally localized Wannier functions for bands with nontrivial topology
    Mustafa, Jamal I.
    Coh, Sinisa
    Cohen, Marvin L.
    Louie, Steven G.
    PHYSICAL REVIEW B, 2016, 94 (12)
  • [29] Maximally localized Wannier functions for describing a topological phase transition in stanene
    Fuhr, J. D.
    Roura-Bas, P.
    Aligia, A. A.
    PHYSICAL REVIEW B, 2021, 103 (03)
  • [30] Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions
    Otero-de-la-Roza, A.
    Pendas, Angel Martin
    Johnson, Erin R.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (09) : 4699 - 4710
12345