Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

被引：190

作者：

McClain, James ^{[1
]}

Sun, Qiming ^{[2
]}

Chan, Garnet Kin-Lic ^{[2
]}

Berkelbach, Timothy C. ^{[3
,4
]}

机构：

[1] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[2] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

[3] Univ Chicago, Dept Chem, Chicago, IL 60637 USA

[4] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 03期

关键词：

DENSITY-FUNCTIONAL THEORY; TEMPERATURE-DEPENDENCE; ELECTRON CORRELATION; PERTURBATION-THEORY; OPTICAL-SPECTRA; HARTREE-FOCK; SEMICONDUCTORS; EFFICIENT; SINGLES; SHELL;

D O I：

10.1021/acs.jctc.7b00049

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled cluster theory with single and double excitations for threedimensional solids. We focus on diamond and silicon, which are paradigmatic covalent semiconductors. In addition to ground-state properties (the lattice constant, bulk modulus, and cohesive energy), we compute the quasiparticle band structure and band gap. We sample the Brillouin zone with up to 64 k-points using norm-conserving pseudopotentials and polarized double- and triple-C basis sets, leading to canonical coupled-cluster orbitals.

引用

页码：1209 / 1218

页数：10

共 50 条

[41] RELATIVISTIC COUPLED-CLUSTER METHOD BASED ON DIRAC-COULOMB-BREIT WAVE-FUNCTIONS - GROUND-STATE ENERGIES OF ATOMS WITH 2 TO 5 ELECTRONS
ILYABAEV, EE
KALDOR, U
ISHIKAWA, Y
CHEMICAL PHYSICS LETTERS, 1994, 222 (1-2) : 82 - 87
[42] SEMICLASSICAL ANALYSIS OF LOW-LYING EIGENVALUES .3. WIDTH OF THE GROUND-STATE BAND IN STRONGLY COUPLED SOLIDS
SIMON, B
ANNALS OF PHYSICS, 1984, 158 (02) : 415 - 420
[43] Lifetimes in the ground-state band and the structure of 118Te
Pasternak, AA
Srebrny, J
Efimov, AD
Mikhajlov, VM
Podsvirova, EO
Droste, C
Morek, T
Juutinen, S
Hagemann, GB
Piiparienen, M
Törmänen, S
Virtanen, A
EUROPEAN PHYSICAL JOURNAL A, 2002, 13 (04): : 435 - 448
[44] Lifetimes in the ground-state band and the structure of 118Te
A.A. Pasternak
J. Srebrny
A.D. Efimov
V.M. Mikhajlov
E.O. Podsvirova
Ch. Droste
T. Morek
S. Juutinen
G.B. Hagemann
M. Piiparinen
S. Törmänen
A. Virtanen
The European Physical Journal A - Hadrons and Nuclei, 2002, 13 : 435 - 448
[45] Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies
Hillers-Bendtsen, Andreas Erbs
Mikkelsen, Kurt V.
Martinez, Todd J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (05) : 1932 - 1943
[46] A COUPLED-CLUSTER STUDY OF THE GROUND-STATE ENERGY AND PROPERTIES OF AN ANISOTROPIC QUANTUM SPIN-LATTICE MODEL EXHIBITING ANTIFERROMAGNETISM IN VARIOUS PHASES
BISHOP, RF
PARKINSON, JB
YANG, X
THEORETICA CHIMICA ACTA, 1991, 80 (2-3): : 181 - 205
[47] State-selective multireference coupled-cluster theory: In pursuit of property calculation
Ghose, KB
Piecuch, P
Pal, S
Adamowicz, L
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (17): : 6582 - 6589
[48] Excited-state response theory within the context of the coupled-cluster formalism
Mosquera, Martin A.
PHYSICAL REVIEW A, 2022, 106 (05)
[49] Ground and excited state geometries via Mukherjee's multireference coupled-cluster method
Jagau, Thomas-C
Gauss, Juergen
CHEMICAL PHYSICS, 2012, 401 : 73 - 87
[50] Ground-State and Excitation Spectra of a Strongly Correlated Lattice by the Coupled Cluster Method
Mirone, Alessandro
CHEMPHYSCHEM, 2012, 13 (13) : 3172 - 3178

← 1 2 3 4 5 →