Ab initio Hartree-Fock computation of the electronic static structure factor for crystalline insulators:: Benchmark results on LiF

被引：1

作者：

Shukla, A ^{[1
]}

机构：

[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.60.4539

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the incoherent scattering function, the component of the structure factor that governs the incoherent x-ray scattering from solids. The presented theory is applied to crystalline LiF to obtain benchmark Hartree-Fock values for its incoherent scattering function. Benchmark theoretical values such as this, can be combined with the experimentally measured static structure factor, to understand the influence of electron correlation effects on cohesive properties of solids. [S0163-1829(99)11231-1].

引用

页码：4539 / 4544

页数：6

共 50 条

[21] A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
Albrecht, M
Shukla, A
Dolg, M
Fulde, P
Stoll, H
CHEMICAL PHYSICS LETTERS, 1998, 285 (3-4) : 174 - 179
[22] Ab initio Hartree-Fock investigation of the structural, electronic, and magnetic properties of Mn3O4
Chartier, A
D'Arco, P
Dovesi, R
Saunders, VR
PHYSICAL REVIEW B, 1999, 60 (20): : 14042 - 14048
[23] Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme
Rerat, Michel
Maschio, Lorenzo
Kirtman, Bernard
Civalleri, Bartolomeo
Dovesi, Roberto
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (01) : 107 - 113
[24] Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations
Atalay, Y
Avci, D
Basoglu, A
Okur, I
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 713 (1-3): : 21 - 26
[25] Molecular structure and vibrational spectra of 4-nitrobenzylchloride by ab initio Hartree-Fock and density functional methods
Sundaraganesan, N.
Umamaheswari, H.
Meganathan, C.
Sebastian, S.
MOLECULAR SIMULATION, 2008, 34 (06) : 619 - 630
[26] Vibrational versus electronic first hyperpolarizabilities of mono- and disubstituted benzenes: An ab initio coupled Hartree-Fock investigation
Champagne, B
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 65 (05) : 689 - 696
[27] HARTREE-FOCK AB-INITIO STUDY OF THE GEOMETRIC AND ELECTRONIC-STRUCTURE OF RUS2 AND ITS (100)-SURFACE AND (111)-SURFACE
FRECHARD, F
SAUTET, P
SURFACE SCIENCE, 1995, 336 (1-2) : 149 - 165
[28] Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate
Avci, Davut
Basoglu, Adil
Atalay, Yusuf
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2008, 63 (10-11): : 712 - 720
[29] ELASTIC-CONSTANTS, PHASE-TRANSITION, AND ELECTRONIC-STRUCTURE OF STRONTIUM OXIDE SRO - AN AB-INITIO HARTREE-FOCK STUDY
ZUPAN, A
PETEK, I
CAUSA, M
DOVESI, R
PHYSICAL REVIEW B, 1993, 48 (02): : 799 - 806
[30] The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme
Ferrero, Mauro
Civalleri, Bartolomeo
Rerat, Michel
Orlando, Roberto
Dovesi, Roberto
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (21)

← 1 2 3 4 5 →