Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

(2021) Yong Su Baek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Generalized nonorthogonal matrix elements: Unifying Wick’s theorem and the Slater–Condon rules

(2021) Hugh G. A. Burton   JOURNAL OF CHEMICAL PHYSICS

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

(2021) Woojin Park et al.   Journal of Physical Chemistry Letters

Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

(2020) Ekadashi Pradhan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT

(2019) Seunghoon Lee et al.   Journal of Chemical Theory and Computation

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

(2019) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

(2019) Achini Japahuge et al.   JOURNAL OF CHEMICAL PHYSICS

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT

(2019) Seunghoon Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

(2019) Yevhen Horbatenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

(2018) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Crossing conditions in coupled cluster theory

(2017) Eirik F. Kjønstad et al.   JOURNAL OF CHEMICAL PHYSICS

Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

(2015) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

(2015) Deniz Tuna et al.   Journal of Chemical Theory and Computation

Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods

(2015) Ilya G. Ryabinkin et al.   Journal of Physical Chemistry Letters

First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

(2014) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

(2014) Alexander Nikiforov et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

(2014) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

(2014) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

(2014) Samer Gozem et al.   Journal of Chemical Theory and Computation

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

(2014) Garrett A. Meek et al.   Journal of Physical Chemistry Letters

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS