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

Variational minimization of orbital-density-dependent functionals

(2015) Giovanni Borghi et al.   PHYSICAL REVIEW B

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

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

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory

(2013) S. Sharma et al.   PHYSICAL REVIEW LETTERS

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

Ab initioangle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

(2012) U. De Giovannini et al.   PHYSICAL REVIEW A

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

Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions

(2011) O. Dolgounitcheva et al.   JOURNAL OF CHEMICAL PHYSICS

He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging

(2011) Suet-Yi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY 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

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Valence Electron Photoemission Spectrum of Semiconductors:Ab InitioDescription of Multiple Satellites

(2011) Matteo Guzzo et al.   PHYSICAL REVIEW LETTERS

Orbital Density Reconstruction for Molecules

(2011) M. Dauth et al.   PHYSICAL REVIEW LETTERS

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

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

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Partial photoionization cross sections of C60 and C70: A gas versus adsorbed phase comparison

(2010) S. Korica et al.   SURFACE SCIENCE

Ground and ionic states of 1,2,5-thiadiazoles: An UV-photoelectron spectroscopic and theoretical study

(2009) Tibor Pasinszki et al.   JOURNAL OF MOLECULAR STRUCTURE

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

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

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Reconstruction of Molecular Orbital Densities from Photoemission Data

(2009) P. Puschnig et al.   SCIENCE

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

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

Photoelectron spectra from first principles: from the many-body to the single-particle picture

(2008) Michael Walter et al.   NEW JOURNAL OF PHYSICS

Study of the photoelectron and electron momentum spectra of cyclopentene using benchmark Dyson orbital theories

(2008) Yan R. Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiosimulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)

(2008) Nataša Stojić et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE