Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT
Conspectus While traditional quantum chemical theories have long been central to
research, they encounter limitations when applied to complex situations. Two of the most …
research, they encounter limitations when applied to complex situations. Two of the most …
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library
developed to tackle sustainability and interoperability challenges in the field of …
developed to tackle sustainability and interoperability challenges in the field of …
Ultrafast excited state aromatization in dihydroazulene
Excited-state aromatization dynamics in the photochemical ring opening of dihydroazulene
(DHA) is investigated by nonadiabatic molecular dynamics simulations in connection with …
(DHA) is investigated by nonadiabatic molecular dynamics simulations in connection with …
Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and …
We compare the performance of three different multiconfigurational wave function-based
electronic structure methods and two implementations of the spin-restricted ensemble …
electronic structure methods and two implementations of the spin-restricted ensemble …
Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
It is demonstrated that significant accuracy improvements in MRSF-TDDFT can be achieved
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
Mixed-reference spin-flip time-dependent density functional theory for accurate x-ray absorption spectroscopy
It is demonstrated that the challenging core-hole particle (CHP) orbital relaxation for core
electron spectra can be readily achieved by the mixed-reference spin-flip (MRSF)–time …
electron spectra can be readily achieved by the mixed-reference spin-flip (MRSF)–time …
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT
An unrestricted version of Mixed-Reference Spin-Flip Time-Dependent Density Functional
Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn–Sham orbitals (UKS) …
Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn–Sham orbitals (UKS) …
Accurate spin–orbit coupling by relativistic mixed-reference spin-flip-tddft
Relativistic mixed-reference spin-flip (MRSF)-TDDFT is developed considering the spin–
orbit coupling (SOC) within the mean-field approximation. The resulting SOC-MRSF faithfully …
orbit coupling (SOC) within the mean-field approximation. The resulting SOC-MRSF faithfully …
Dual fluorescence of octatetraene hints at a novel type of singlet-to-singlet thermally activated delayed fluorescence process
A novel type of singlet-to-singlet thermally activated delayed fluorescence (STS-TADF) from
the optically bright 11 B u+ and dark 21 A g–states of octatetraene is proposed based on …
the optically bright 11 B u+ and dark 21 A g–states of octatetraene is proposed based on …
Chemoexcited Formation and Radiationless Decay Dynamics of Firefly Chromophore
Multistate nonadiabatic dynamics combined with Mixed-Reference Spin-Flip Time-
Dependent Density Functional Theory (MRSF-TDDFT) were performed to investigate the …
Dependent Density Functional Theory (MRSF-TDDFT) were performed to investigate the …