The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
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 OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …
panel of theoretical formalisms. We have used an approach computationally tractable for …
Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?
D Mester, M Kállay - Journal of Chemical Theory and …, 2022 - ACS Publications
The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
Theory of apparent circular dichroism reveals the origin of inverted and noninverted chiroptical response under sample flipping
Circular dichroism (CD) finds widespread application as an optical probe for the structure of
molecules and supramolecular assemblies. Its underlying chiral light–matter interactions …
molecules and supramolecular assemblies. Its underlying chiral light–matter interactions …
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
A simple range-separated double-hybrid density functional theory for excited states
D Mester, M Kallay - Journal of Chemical Theory and …, 2021 - ACS Publications
A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density
functional approach is presented for the accurate calculation of excitation energies of …
functional approach is presented for the accurate calculation of excitation energies of …
A local diabatisation method for two-state adiabatic conical intersections
A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …
The driving forces for twisted or planar intramolecular charge transfer
C Zhong - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
AD–A (donor–acceptor)-type chromophore may twist or flatten in its excited state to form a
TICT (twisted intramolecular charge transfer) state or a PICT (planar intramolecular charge …
TICT (twisted intramolecular charge transfer) state or a PICT (planar intramolecular charge …