Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory
C Holzer - The Journal of Chemical Physics, 2020 - pubs.aip.org
A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …
[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
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 …
Origins of electromagnetic radiation from spintronic terahertz emitters: A time-dependent density functional theory plus Jefimenko equations approach
Microscopic origins of charge currents and electromagnetic (EM) radiation generated by
them in spintronic THz emitters—such as, femtosecond laser pulse-driven single magnetic …
them in spintronic THz emitters—such as, femtosecond laser pulse-driven single magnetic …
Exact-two-component relativistic multireference second-order perturbation theory
As the relativistic corrections become stronger for late-row elements, the fully perturbative
treatment of spin–orbit coupling and dynamic correlation may become inadequate for …
treatment of spin–orbit coupling and dynamic correlation may become inadequate for …
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 …
Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations
We have implemented and applied the GW method and the static screened Bethe–Salpeter
equation (BSE) for calculating linear-response properties for quasirelativistic molecular …
equation (BSE) for calculating linear-response properties for quasirelativistic molecular …
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
In photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …