Coupled-cluster theory in quantum chemistry
RJ Bartlett, M Musiał - Reviews of Modern Physics, 2007 - APS
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
Gaussian-based coupled-cluster theory for the ground-state and band structure of solids
We present the results of Gaussian-based ground-state and excited-state equation-of-
motion coupled-cluster theory with single and double excitations for three-dimensional …
motion coupled-cluster theory with single and double excitations for three-dimensional …
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
A computational technique for solving the MP2 equations for periodic systems using a local-
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …
Accurate band gap predictions of semiconductors in the framework of the similarity transformed equation of motion coupled cluster theory
In this work, we present a detailed comparison between wave-function-based and
particle/hole techniques for the prediction of band gap energies of semiconductors. We …
particle/hole techniques for the prediction of band gap energies of semiconductors. We …
Excitons in solids from periodic equation-of-motion coupled-cluster theory
X Wang, TC Berkelbach - Journal of Chemical Theory and …, 2020 - ACS Publications
We present an ab initio study of electronically excited states of three-dimensional solids
using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and …
using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and …
[HTML][HTML] Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled …
In this paper, we discuss the extension of the recently introduced subsystem embedding
subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the …
subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the …
Averting the infrared catastrophe in the gold standard of quantum chemistry
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of
real materials with systematically improvable accuracy. However, the widely used coupled …
real materials with systematically improvable accuracy. However, the widely used coupled …
Natural orbitals for wave function based correlated calculations using a plane wave basis set
We demonstrate that natural orbitals allow for reducing the computational cost of wave
function based correlated calculations, especially for atoms and molecules in a large box …
function based correlated calculations, especially for atoms and molecules in a large box …
Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate
the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods …
the convergence of the correlation energy to the complete-basis-set (CBS) limit in methods …