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

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

(2013) Eli Kraisler et al.   PHYSICAL REVIEW LETTERS

Donor and acceptor levels of organic photovoltaic compounds from first principles

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

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren 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

Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF

(2011) Adi Makmal et al.   PHYSICAL REVIEW A

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

(2011) Simon Klüpfel et al.   PHYSICAL REVIEW A

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

(2011) Yanli Li et al.   PHYSICAL REVIEW B

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

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

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Exact Kohn–Sham potential of strongly correlated finite systems

(2009) N. Helbig et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

(2009) David G. Tempel 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

Theoretical investigation of photoelectron spectra of furan, pyrrole, thiophene, and selenole

(2008) A. B. Trofimov et al.   Chemistry of Heterocyclic Compounds

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer 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

Self-interaction correction with Wannier functions

(2008) Massimiliano Stengel et al.   PHYSICAL REVIEW B

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