Computing x-ray absorption spectra from linear-response particles atop optimized holes

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy

(2022) Leonardo A. Cunha et al.   Journal of Physical Chemistry Letters

Orbital Optimized Density Functional Theory for Electronic Excited States

(2021) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization

(2021) Hector H. Corzo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Positional and Conformational Isomerism in Hydroxybenzoic Acid: A Core-Level Study and Comparison with Phenol and Benzoic Acid

(2021) Alexander Hill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations

(2021) J. Matthias Kahk et al.   Journal of Physical Chemistry Letters

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

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

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

Variational Density Functional Calculations of Excited States via Direct Optimization

(2020) Gianluca Levi 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

Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals

(2019) Katherine J. Oosterbaan et al.   Journal of Chemical Theory and Computation

Transient absorption spectroscopy using high harmonic generation: a review of ultrafast X-ray dynamics in molecules and solids

(2019) Romain Geneaux et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

(2019) J. Matthias Kahk et al.   Physical Review Materials

Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

(2018) Patrick Norman et al.   CHEMICAL REVIEWS

A theoretical and experimental benchmark study of core-excited states in nitrogen

(2018) Rolf H. Myhre 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

The ultrafast X-ray spectroscopic revolution in chemical dynamics

(2018) Peter M. Kraus et al.   Nature Reviews Chemistry

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

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

Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach

(2018) Maximilien A. Ambroise 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

Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions

(2015) Zhendong Li et al.   Journal of Chemical Theory and Computation

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

(2014) Joanna Kauczor et al.   Journal of Chemical Theory and Computation

Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets

(2014) Frank Jensen   Journal of Chemical Theory and Computation

Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

(2014) Jan Wenzel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

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

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

Self-consistent-field calculations of core excited states

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

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

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

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