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

All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems

(2021) Tianyu Zhu et al.   Journal of Chemical Theory and Computation

The nuts and bolts of core-hole constrained Ab-Initio Simulation for K-shell X-ray photoemission and adsorption spectra

(2021) Benedikt Klein et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Combined multiplet theory and experiment for the Fe 2p and 3p XPS of FeO and Fe2O3

(2021) Paul S. Bagus et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling of the spectroscopy of core electrons with density functional theory

(2021) Nicholas A. Besley   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Accurate Absolute and Relative Core-Level Binding Energies from GW

(2020) Dorothea Golze et al.   Journal of Physical Chemistry Letters

Calculation of core‐level electron spectra of ionic liquids

(2020) Meeri Lembinen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods

(2019) Junzi Liu et al.   Journal of Chemical Theory and Computation

Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

(2019) Georg S. Michelitsch et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements

(2019) Xuechen Zheng et al.   Journal of Chemical Theory and Computation

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

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

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

(2018) Victor Wen-zhe Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Assessing GW Approaches for Predicting Core Level Binding Energies

(2018) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Phonon dispersions, band structures, and dielectric functions of BeO and BeS polymorphs

(2018) Ke-Long Wang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

(2018) Tsubasa Aoki et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the prediction of core level binding energies in molecules, surfaces and solids

(2018) Francesc Viñes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

(2018) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Absolute Binding Energies of Core Levels in Solids from First Principles

(2017) Taisuke Ozaki et al.   PHYSICAL REVIEW LETTERS

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

(2015) Franz Knuth et al.   COMPUTER PHYSICS COMMUNICATIONS

Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

(2015) Noèlia Pueyo Bellafont et al.   Journal of Chemical Theory and Computation

Calculation of the graphene C1score level binding energy

(2015) Toma Susi et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Electron spectro-microscopic determination of barrier height and spatial distribution of Au and Ag Schottky junctions on boron-doped diamond (001)

(2014) Shozo Kono et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Annealing dependence of diamond-metal Schottky barrier heights probed by hard x-ray photoelectron spectroscopy

(2012) M. Gaowei et al.   APPLIED PHYSICS LETTERS

Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

(2012) S. García-Gil et al.   EUROPEAN PHYSICAL JOURNAL B

An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

(2011) M.P. Ljungberg et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Electrostatic interactions between charged defects in supercells

(2010) Christoph Freysoldt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Supercell size scaling of density functional theory formation energies of charged defects

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

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

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B