Koopmans’ condition for density-functional theory

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Charge density reconstitution from approximate exchange-correlation holes

(2009) Paola Gori-Giorgi et al.   CANADIAN JOURNAL OF CHEMISTRY

Development and assessment of a short-range meta-GGA functional

(2009) Erich Goll et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

(2009) Aron J. Cohen et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

GWApproximation of the Many-Body Problem and Changes in the Particle Number

(2009) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

(2008) Murilo L. Tiago et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding and correcting the self-interaction error in the electrical response of hydrogen chains

(2008) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW A

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

Approximation to density functional theory for the calculation of band gaps of semiconductors

(2008) Luiz G. Ferreira et al.   PHYSICAL REVIEW B

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

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE