Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
The Molpro quantum chemistry package
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …
history. It was originally focused on accurate wavefunction calculations for small molecules …
Projection-based wavefunction-in-DFT embedding
Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
Single‐reference coupled cluster methods for computing excitation energies in large molecules: the efficiency and accuracy of approximations
R Izsák - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …
cluster (CC) energies including excitations up to a perturbative triples correction for …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau - Chemical Communications, 2022 - pubs.rsc.org
Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …
critical roles in high-energy environments across chemistry, physics, and biology but are …
Large-scale simulation of quantum computational chemistry on a new sunway supercomputer
H Shang, L Shen, Y Fan, Z Xu, C Guo… - … Conference for High …, 2022 - ieeexplore.ieee.org
Quantum computational chemistry (QCC) is the use of quantum computers to solve
problems in computational quantum chemistry. We develop a high performance variational …
problems in computational quantum chemistry. We develop a high performance variational …
Modeling absorption spectra of molecules in solution
The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the …
Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …
play a key role in determining their electronic absorption and relaxation processes, which …
Static embedding with pair coupled cluster doubles based methods
Quantum embedding methods have recently been significantly developed to model large
molecular structures. This work proposes a novel wave function theory in a density …
molecular structures. This work proposes a novel wave function theory in a density …