Many-body methods for surface chemistry come of age: Achieving consensus with experiments
The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
A quantitative description of the excited electronic states of point defects and impurities is
crucial for understanding materials properties, and possible applications of defects in …
crucial for understanding materials properties, and possible applications of defects in …
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 …
Periodic Local Coupled-Cluster Theory for Insulators and Metals
HZ Ye, TC Berkelbach - Journal of Chemical Theory and …, 2024 - ACS Publications
We describe the implementation details of periodic local coupled-cluster theory with single
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations
VA Neufeld, TC Berkelbach - Physical Review Letters, 2023 - APS
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD (T))—
often considered the “gold standard” of main-group quantum chemistry—is inapplicable to …
often considered the “gold standard” of main-group quantum chemistry—is inapplicable to …
Wannier function localization using bloch intrinsic atomic orbitals
We extend the intrinsic atomic orbital (IAO) method for the localization of molecular orbitals
to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek …
to calculate well-localized generalized Wannier functions in crystals in the spirit of the Pipek …
Cluster-in-Molecule method combined with the domain-based local pair natural orbital approach for electron correlation calculations of periodic systems
The cluster-in-molecule (CIM) method was extended to systems with periodic boundary
conditions (PBCs) in a previous work (PBC-CIM)[J. Chem. Theory Comput. 2019, 15, 2933] …
conditions (PBCs) in a previous work (PBC-CIM)[J. Chem. Theory Comput. 2019, 15, 2933] …
Molecules in environments: Toward systematic quantum embedding of electrons and Drude oscillators
We develop a quantum embedding method that enables accurate and efficient treatment of
interactions between molecules and an environment, while explicitly including many-body …
interactions between molecules and an environment, while explicitly including many-body …
Investigating the basis set convergence of diagrammatically decomposed coupled-cluster correlation energy contributions for the uniform electron gas
N Masios, F Hummel, A Grüneis… - Journal of Chemical …, 2024 - ACS Publications
We investigate the convergence of coupled-cluster (CC) correlation energies and related
quantities with respect to the employed basis set size for the uniform electron gas (UEG) to …
quantities with respect to the employed basis set size for the uniform electron gas (UEG) to …
Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory
Embedding theories became important approaches used for accurate calculations of both
molecules and solids. In these theories, a small chosen subset of orbitals is treated with an …
molecules and solids. In these theories, a small chosen subset of orbitals is treated with an …