Recent advances in ensemble density functional theory and linear response theory for strong correlation

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

Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method

(2021) Michael Filatov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

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

(2021) Seunghoon Lee et al.   Journal of Physical Chemistry Letters

Electrostatic Control of Photoisomerization in Channelrhodopsin 2

(2021) Ruibin Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method

(2021) Michael Filatov et al.   Journal of Chemical Theory and Computation

Ultrafast Ring-Opening Reaction of 1,3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State

(2021) Shutaro Karashima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent Research Trends of Two‐Photon Photosensitizer for Simultaneous Imaging and Photodynamic Therapy

(2021) Hyo Won Lee et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology

(2021) Vladimir Pomogaev et al.   Journal of Physical Chemistry Letters

N ‐centered ensemble density‐functional theory for open systems

(2020) Bruno Senjean et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computation of molecular ionization energies using an ensemble density functional theory method

(2020) Michael Filatov et al.   Journal of Chemical Theory and Computation

Dyson-orbital concepts for description of electrons in molecules

(2020) J. V. Ortiz   JOURNAL OF CHEMICAL PHYSICS

Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method

(2020) Michael Filatov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical

(2019) Zheng Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2

(2019) Ruibin Liang et al.   Journal of Physical Chemistry Letters

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

(2019) Marc de Wergifosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin

(2019) Jimmy K. Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ionic Liquid‐dependent Gold Nanoparticles of Purpurin‐18 for Cellular Imaging and Photodynamic Therapy In Vitro

(2019) Yang Liu et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

(2018) Xavier Blase et al.   CHEMICAL SOCIETY REVIEWS

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

(2018) Marc de Wergifosse et al.   JOURNAL OF CHEMICAL PHYSICS

Negative Ion Photoelectron Spectroscopy Confirms the Prediction of the Relative Energies of the Low-Lying Electronic States of 2,7-Naphthoquinone

(2018) Zheng Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A general spin-complete spin-flip configuration interaction method

(2018) Joani Mato et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation

(2018) Michael Filatov et al.   Journal of Chemical Theory and Computation

Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound

(2018) Michael Filatov et al.   Journal of Physical Chemistry Letters

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

(2018) Michael Filatov et al.   MOLECULAR PHYSICS

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

(2017) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Description of ground and excited electronic states by ensemble density functional method with extended active space

(2017) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet–Triplet Gaps through Incremental Full Configuration Interaction

(2017) Paul M. Zimmerman   JOURNAL OF PHYSICAL CHEMISTRY A

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster

(2017) Tim Gould et al.   PHYSICAL REVIEW LETTERS

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption

(2017) T. J. A. Wolf et al.   Nature Communications

Electron dynamics with real-time time-dependent density functional theory

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

(2016) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base

(2016) Lihong Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs

(2016) Michael Filatov et al.   PHYSICAL CHEMISTRY 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

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

(2015) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems

(2015) Takashi Tsuchimochi   JOURNAL OF CHEMICAL PHYSICS

Investigating Disjoint Non-Kekulé Diradicals with Quantum Monte Carlo: The Tetramethyleneethane Molecule through the Jastrow Antisymmetrized Geminal Power Wave Function

(2015) Matteo Barborini et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

(2015) Andrea Zen et al.   Journal of Chemical Theory and Computation

Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

(2015) Yang Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Observation of Ground-State Product Formation in a 1,3-Cyclohexadiene Ring-Opening Reaction

(2015) Shunsuke Adachi et al.   Journal of Physical Chemistry Letters

Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations

(2015) Nicolas Ferré et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory and practice of uncommon molecular electronic configurations

(2015) Ganna Gryn'ova et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Description of electron transfer in the ground and excited states of organic donor–acceptor systems by single-reference and multi-reference density functional methods

(2014) Michael Filatov   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

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

(2014) Michael Filatov 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

Theoretical Molecular Design of Heteroacenes for Singlet Fission: Tuning the Diradical Character by Modifying π-Conjugation Length and Aromaticity

(2014) Soichi Ito et al.   Journal of Physical Chemistry C

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

(2013) Miquel Huix-Rotllant et al.   Journal of Chemical Theory and Computation

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

(2013) Michael Filatov   Journal of Chemical Theory and Computation

Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule

(2013) Odile Franck et al.   MOLECULAR PHYSICS

The chemistry of localized singlet 1,3-diradicals (biradicals): from putative intermediates to persistent species and unusual molecules with a π-single bonded character

(2012) Manabu Abe et al.   CHEMICAL SOCIETY REVIEWS

Variational fractional-spin density-functional theory for diradicals

(2012) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

Computational design of low singlet–triplet gap all-organic molecules for OLED application

(2012) Begoña Milián-Medina et al.   ORGANIC ELECTRONICS

Dyson norms in XUV and strong-field ionization of polyatomics: Cytosine and uracil

(2012) Michael Spanner et al.   PHYSICAL REVIEW A

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)2PF6

(2011) Michael Filatov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals

(2011) W. Carl Lineberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A generalization of the hartree-fock one-particle potential

(2010) Orville W. Day et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

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

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

(2010) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

On multiferroicity of TTF-CA molecular crystal

(2010) Michael Filatov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An extended multireference study of the electronic states of para-benzyne

(2008) Evan B. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†

(2008) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A