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 …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Large shape staggering in neutron-deficient Bi isotopes
A Barzakh, AN Andreyev, C Raison, JG Cubiss… - Physical review …, 2021 - APS
The changes in the mean-square charge radius (relative to Bi 209), magnetic dipole, and
electric quadrupole moments of Bi 187, 188, 189, 191 were measured using the in-source …
electric quadrupole moments of Bi 187, 188, 189, 191 were measured using the in-source …
Perspective: Simultaneous treatment of relativity, correlation, and QED
W Liu - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
Electronic structure calculations of many‐electron systems should in principle treat
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …
Atomic mean-field approach within exact two-component theory based on the Dirac–Coulomb–Breit Hamiltonian
An extension of the exact two-component theory with atomic mean-field integrals (the
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …
An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
An atomic mean-field (AMF) spin-orbit (SO) approach within exact two-component theory
(X2C) is reported, thereby exploiting the exact decoupling scheme of X2C, the one-electron …
(X2C) is reported, thereby exploiting the exact decoupling scheme of X2C, the one-electron …
Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …
provides a consistent approach for describing the ground and excited states without any …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
Predicting intersystem crossing efficiencies of organic molecules for efficient thermally activated delayed fluorescence
S Xu, Q Yang, Y Wan, R Chen, S Wang, Y Si… - Journal of Materials …, 2019 - pubs.rsc.org
Efficient intersystem crossing (ISC) and reverse ISC (RISC) are of central importance in
thermally activated delayed fluorescence (TADF) materials to harvest both singlet and triplet …
thermally activated delayed fluorescence (TADF) materials to harvest both singlet and triplet …
Intensity-borrowing mechanisms pertinent to laser cooling of linear polyatomic molecules
A study of the intensity-borrowing mechanisms important to optical cycling transitions in
laser-coolable polyatomic molecules arising from non-adiabatic coupling, contributions …
laser-coolable polyatomic molecules arising from non-adiabatic coupling, contributions …