TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Spin-flip methods in quantum chemistry
D Casanova, AI Krylov - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
This Perspective discusses salient features of the spin-flip approach to strong correlation
and describes different methods that sprung from this idea. The spin-flip treatment exploits …
and describes different methods that sprung from this idea. The spin-flip treatment exploits …
Dye chemistry with time-dependent density functional theory
AD Laurent, C Adamo, D Jacquemin - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
We present a formulation of spin-conserving and spin-flip hybrid time-dependent density
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
BDF: A relativistic electronic structure program package
The BDF (Beijing Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …
theoretical and methodological developments, standing out particularly in relativistic …
Recent advances in the ab initio theory of solid-state defect qubits
Á Gali - Nanophotonics, 2023 - degruyter.com
Solid-state defects acting as single photon sources and quantum bits are leading
contenders in quantum technologies. Despite great efforts, not all the properties and …
contenders in quantum technologies. Despite great efforts, not all the properties and …
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
We report an implementation of the spin-flip (SF) variant of time-dependent density
functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) …
functional theory (TD-DFT) within the Tamm-Dancoff approximation and non-collinear (NC) …
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond
A comprehensive description of the optical cycle of spin defects in solids requires the
understanding of the electronic and atomistic structure of states with different spin …
understanding of the electronic and atomistic structure of states with different spin …
Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) …
The use of the mixed reference (MR) reduced density matrix, which combines reduced
density matrices of the MS=+ 1 and− 1 triplet-ground states, is proposed in the context of the …
density matrices of the MS=+ 1 and− 1 triplet-ground states, is proposed in the context of the …