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

被引：195

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 76 条

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