Density-functional perturbation theory with ultrasoft pseudopotentials

被引：80
|
作者：
Dal Corso, A
机构：
[1] SISSA, I-34014 Trieste, Italy
[2] INFM, Unita Trieste, Trieste, Italy
来源：
PHYSICAL REVIEW B | 2001年 / 64卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.64.235118
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density-functional perturbation theory for lattice dynamics is presented in a general framework which includes Vanderbilt's ultrasoft pseudopotentials, nonlinear exchange and correlation core corrections, the local spin-density approximation, and spin-polarized generalized gradient corrections. The dynamical matrices of metallic and of insulating solids are calculated at arbitrary wave vectors. The method is applied to the Cu(001) surface and to the nitrobenzene molecule.
引用
收藏
页数：17
相关论文
共 50 条
  • [41] Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
    Marini, Giovanni
    Calandra, Matteo
    PHYSICAL REVIEW B, 2021, 104 (14)
  • [42] Variation-perturbation method in time-dependent density-functional theory
    Phys Lett Sect A Gen At Solid State Phys, 5-6 (525):
  • [43] Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
    He, Lianhua
    Liu, Fang
    Hautier, Geoffroy
    Oliveira, Micael J. T.
    Marques, Miguel A. L.
    Vila, Fernando D.
    Rehr, J. J.
    Rignanese, G. -M.
    Zhou, Aihui
    PHYSICAL REVIEW B, 2014, 89 (06)
  • [44] Excited states from range-separated density-functional perturbation theory
    Rebolini, Elisa
    Toulouse, Julien
    Teale, Andrew M.
    Helgaker, Trygve
    Savin, Andreas
    MOLECULAR PHYSICS, 2015, 113 (13-14) : 1740 - 1749
  • [45] ANHARMONIC PHONON LIFETIMES IN SEMICONDUCTORS FROM DENSITY-FUNCTIONAL PERTURBATION-THEORY
    DEBERNARDI, A
    BARONI, S
    MOLINARI, E
    PHYSICAL REVIEW LETTERS, 1995, 75 (09) : 1819 - 1822
  • [46] Density-functional excited states through adiabatic connection perturbation theory.
    Levy, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U752 - U752
  • [47] Density-functional theory vs density-functional fits: The best of both
    Becke, Axel D.
    JOURNAL OF CHEMICAL PHYSICS, 2022, 157 (23):
  • [48] α⇆β phase transition in tin:: A theoretical study based on density-functional perturbation theory
    Pavone, P
    Baroni, S
    de Gironcoli, S
    PHYSICAL REVIEW B, 1998, 57 (17): : 10421 - 10423
  • [49] High-throughput density-functional perturbation theory phonons for inorganic materials
    Guido Petretto
    Shyam Dwaraknath
    Henrique P.C. Miranda
    Donald Winston
    Matteo Giantomassi
    Michiel J. van Setten
    Xavier Gonze
    Kristin A. Persson
    Geoffroy Hautier
    Gian-Marco Rignanese
    Scientific Data, 5
  • [50] A PERTURBATION DENSITY-FUNCTIONAL THEORY FOR POLYATOMIC FLUIDS .1. RIGID MOLECULES
    KIERLIK, E
    ROSINBERG, ML
    JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (12): : 9222 - 9239
12345