[HTML][HTML] Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren… - The Journal of …, 2020 - pubs.aip.org
The Dalton Project provides a uniform platform access to the underlying full-fledged
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …
quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for …
Radicals in aqueous solution: assessment of density-corrected SCAN functional
F Belleflamme, J Hutter - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
We study self-interaction effects in solvated and strongly-correlated cationic molecular
clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue …
clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue …
Accelerating GW calculations through machine-learned dielectric matrices
MG Zauchner, A Horsfield, J Lischner - npj Computational Materials, 2023 - nature.com
The GW approach produces highly accurate quasiparticle energies, but its application to
large systems is computationally challenging due to the difficulty in computing the inverse …
large systems is computationally challenging due to the difficulty in computing the inverse …
Excited-state properties for extended systems: efficient hybrid density functional methods
Time-dependent density functional theory has become state-of-the-art for describing
photophysical and photochemical processes in extended materials because of its affordable …
photophysical and photochemical processes in extended materials because of its affordable …
[HTML][HTML] Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets
Simulations of condensed matter systems at the hybrid density functional theory level pose
significant computational challenges. The elevated costs arise from the non-local nature of …
significant computational challenges. The elevated costs arise from the non-local nature of …
Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems
We discuss our implementation of linear-response time-dependent density functional theory
(LR-TDDFT) for core level near-edge absorption spectroscopy. The method is based on …
(LR-TDDFT) for core level near-edge absorption spectroscopy. The method is based on …
Automated generation of optimized auxiliary basis sets for long-range-corrected TDDFT using the Cholesky decomposition
L Hellmann, J Tölle, N Niemeyer… - Journal of Chemical …, 2022 - ACS Publications
Range-separated hybrid functionals making use of a smooth separation of the Coulomb
operator in terms of the error function and its complement have proven to be a valuable tool …
operator in terms of the error function and its complement have proven to be a valuable tool …
Double hybrid DFT calculations with Slater type orbitals
A Förster, L Visscher - Journal of Computational Chemistry, 2020 - Wiley Online Library
On a comprehensive database with 1,644 datapoints, covering several aspects of main‐
group as well as of transition metal chemistry, we assess the performance of 60 density …
group as well as of transition metal chemistry, we assess the performance of 60 density …
First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states
Linear-response time-dependent density functional theory (LR-TDDFT) for core level
spectroscopy using standard local functionals suffers from self-interaction error and a lack of …
spectroscopy using standard local functionals suffers from self-interaction error and a lack of …
Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory
Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-
dependent density-functional theory (LR-TDDFT) are two important approaches to simulate …
dependent density-functional theory (LR-TDDFT) are two important approaches to simulate …