Orbital Optimized Density Functional Theory for Electronic Excited States

Reliable transition properties from excited-state mean-field calculations

(2021) Susannah Bourne Worster et al.   JOURNAL OF CHEMICAL PHYSICS

A Generalized Variational Principle with Applications to Excited State Mean Field Theory

(2020) Jacqueline A. R. Shea et al.   Journal of Chemical Theory and Computation

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

(2020) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

(2020) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

(2020) Diptarka Hait et al.   Journal of Physical Chemistry Letters

The Quest For Highly Accurate Excitation Energies: A Computational Perspective

(2020) Pierre-Francois Loos et al.   Journal of Physical Chemistry Letters

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules

(2020) Subhayan Roychoudhury et al.   Scientific Reports

State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions

(2020) Kevin Carter-Fenk et al.   Journal of Chemical Theory and Computation

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

(2020) Diptarka Hait et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile

(2020) James Shee et al.   Journal of Chemical Theory and Computation

Variational Density Functional Calculations of Excited States via Direct Optimization

(2020) Gianluca Levi et al.   Journal of Chemical Theory and Computation

Energy Landscapes for Electronic Structure

(2020) Hugh G. A. Burton et al.   Journal of Chemical Theory and Computation

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

(2020) Amara Chrayteh et al.   Journal of Chemical Theory and Computation

Reference Energies for Double Excitations

(2019) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Half-Projected σ Self-Consistent Field For Electronic Excited States

(2019) Hong-Zhou Ye et al.   Journal of Chemical Theory and Computation

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

(2019) Marta L. Vidal et al.   Journal of Chemical Theory and Computation

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

(2019) Federica Frati et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Extension to Excited-State Mean-Field Theory

(2019) Luning Zhao et al.   Journal of Chemical Theory and Computation

Low-lying excited states by constrained DFT

(2018) Pablo Ramos et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

(2018) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

(2018) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Models for Difficult Electronic Excitations

(2018) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

(2018) Pierre-François Loos et al.   Journal of Chemical Theory and Computation

Combining Wave Function Methods with Density Functional Theory for Excited States

(2018) Soumen Ghosh et al.   CHEMICAL REVIEWS

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states

(2018) Katherine J. Oosterbaan et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A mean field platform for excited state quantum chemistry

(2018) Jacqueline A. R. Shea et al.   JOURNAL OF CHEMICAL PHYSICS

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

(2018) Asim Najibi et al.   Journal of Chemical Theory and Computation

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

(2018) Diptarka Hait et al.   Journal of Physical Chemistry Letters

σ-SCF: A direct energy-targeting method to mean-field excited states

(2017) Hong-Zhou Ye et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Number: Characterizing Multiply Excited States

(2017) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

An Efficient Variational Principle for the Direct Optimization of Excited States

(2016) Luning Zhao et al.   Journal of Chemical Theory and Computation

Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach

(2016) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

(2015) Young Choon Park et al.   MOLECULAR PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory

(2014) Jan-M. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach

(2013) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states

(2013) Shane R. Yost et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications

(2013) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

Orthogonality Constrained Density Functional Theory for Electronic Excited States

(2013) Francesco A. Evangelista et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The implementation of a self-consistent constricted variational density functional theory for the description of excited states

(2012) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Charge transfer excited state energies by perturbative delta self consistent field method

(2012) Tunna Baruah et al.   JOURNAL OF CHEMICAL PHYSICS

Projected Hartree–Fock theory

(2012) Carlos A. Jiménez-Hoyos et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Time-independent density-functional theory for excited states of Coulomb systems

(2012) Paul W. Ayers et al.   PHYSICAL REVIEW A

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

(2011) John Cullen et al.   CHEMICAL PHYSICS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermally Activated Delayed Fluorescence from Sn4+-Porphyrin Complexes and Their Application to Organic Light Emitting Diodes - A Novel Mechanism for Electroluminescence

(2009) Ayataka Endo et al.   ADVANCED MATERIALS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rydberg energies using excited state density functional theory

(2008) Chiao-Lun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solving restricted open-shell equations in excited state molecular dynamics simulations

(2007) Jana Friedrichs et al.   CHEMICAL PHYSICS

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

(2007) O. Plekan et al.   CHEMICAL PHYSICS