Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations

(2016) Yang Yang et al.   Journal of Physical Chemistry Letters

Nature of ground and electronic excited states of higher acenes

(2016) Yang Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

(2015) V. Lutsker et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

(2015) Yang Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

(2015) A. Domínguez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity

(2015) J. Freitag et al.   Journal of Physical Chemistry C

Accurate atomic quantum defects from particle–particle random phase approximation

(2015) Yang Yang et al.   MOLECULAR PHYSICS

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

(2014) Helen van Aggelen et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-response time-dependent density-functional theory with pairing fields

(2014) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies

(2014) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme

(2014) Iris Theophilou et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Benchmark tests and spin adaptation for the particle-particle random phase approximation

(2013) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation

(2013) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

(2013) A. Domínguez et al.   Journal of Chemical Theory and Computation

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation

(2013) Helen van Aggelen et al.   PHYSICAL REVIEW A

Hartree-Fock calculation for excited states

(2012) M. Tassi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Charge transfer excited state energies by perturbative delta self consistent field method

(2012) Tunna Baruah et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Exchange Functionals with Slater-Type Functions

(2012) Michael Seth et al.   Journal of Chemical Theory and Computation

A tribute to Thomas Frauenheim

(2012) Thomas Frauenheim   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Range separated functionals in the density functional based tight-binding method: Formalism

(2011) Thomas A. Niehaus et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2008) Aron J. Cohen 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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE