Koopmans-Compliant Spectral Functionals for Extended Systems

Screening in Orbital-Density-Dependent Functionals

(2018) Nicola Colonna et al.   Journal of Chemical Theory and Computation

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

(2017) James McClain et al.   Journal of Chemical Theory and Computation

Modelling heterogeneous interfaces for solar water splitting

(2017) Tuan Anh Pham et al.   NATURE MATERIALS

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

(2016) Ngoc Linh Nguyen et al.   Journal of Chemical Theory and Computation

Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems

(2016) Nicholas P. Brawand et al.   Physical Review X

Using Wannier functions to improve solid band gap predictions in density functional theory

(2016) Jie Ma et al.   Scientific Reports

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

(2015) Mark R. Pederson   JOURNAL OF CHEMICAL PHYSICS

Deviations from piecewise linearity in the solid-state limit with approximate density functionals

(2015) Vojtěch Vlček et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods

(2015) Katharina Krause et al.   MOLECULAR PHYSICS

Variational minimization of orbital-density-dependent functionals

(2015) Giovanni Borghi et al.   PHYSICAL REVIEW B

Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures

(2015) Andreas Görling   PHYSICAL REVIEW B

Accurate band gaps of extended systems via efficient vertex corrections inGW

(2015) Wei Chen et al.   PHYSICAL REVIEW B

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

(2015) Ngoc Linh Nguyen et al.   PHYSICAL REVIEW LETTERS

Reformulation ofDFT+Uas a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

(2015) Luis A. Agapito et al.   Physical Review X

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

(2014) Eli Kraisler et al.   JOURNAL OF CHEMICAL PHYSICS

Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals

(2014) Susi Lehtola et al.   Journal of Chemical Theory and Computation

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals andG0W0

(2014) Karim Steiner et al.   PHYSICAL REVIEW B

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Ionization Potentials of Solids: The Importance of Vertex Corrections

(2014) Andreas Grüneis et al.   PHYSICAL REVIEW LETTERS

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

(2012) Simon Klüpfel et al.   JOURNAL OF CHEMICAL PHYSICS

Donor and acceptor levels of organic photovoltaic compounds from first principles

(2012) Ismaila Dabo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using complex degrees of freedom in the Kohn-Sham self-interaction correction

(2012) D. Hofmann et al.   PHYSICAL REVIEW A

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

(2011) Yanli Li et al.   PHYSICAL REVIEW B

G0W0band gap of ZnO: Effects of plasmon-pole models

(2011) M. Stankovski et al.   PHYSICAL REVIEW B

Simulation of surface processes

(2011) H. Jonsson   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

(2010) Bi-Ching Shih et al.   PHYSICAL REVIEW LETTERS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Self-interaction correction with Wannier functions

(2008) Massimiliano Stengel et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE