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

Long-range correction for tight-binding TD-DFT

(2015) Alexander Humeniuk et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

(2014) Yoshio Nishimoto et al.   Journal of Chemical Theory and Computation

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

(2014) Robert Rüger et al.   Journal of Chemical Theory and Computation

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Density functional tight binding: values of semi-empirical methods in an ab initio era

(2014) Qiang Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical electronic structure of quinacridone

(2014) Daniel Lüftner et al.   PHYSICAL REVIEW B

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

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Exchange Functionals with Slater-Type Functions

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

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

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

Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions

(2012) Steve Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

(2012) Steve Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring chemistry with the fragment molecular orbital method

(2012) Dmitri G. Fedorov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

Benchmark ofGWmethods for azabenzenes

(2012) Noa Marom et al.   PHYSICAL REVIEW B

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

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

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

Proteins in the gas phase

(2012) Tim Meyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Fully analytic energy gradient in the fragment molecular orbital method

(2011) Kurt Brorsen et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals

(2011) Ulrike Salzner et al.   Journal of Chemical Theory and Computation

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

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

(2011) X. Blase 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

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

On the Zwitterionic Nature of Gas-Phase Peptides and Protein Ions

(2010) Roberto Marchese et al.   PLoS Computational Biology

Gas phase and bulk ultraviolet photoemission spectroscopy of 3,4,9,10-perylene-tetracarboxylic dianhydride, 1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride

(2009) J. Sauther et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

Approximate time-dependent density functional theory

(2009) T.A. Niehaus   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Length Dependence of Conductance in Aromatic Single-Molecule Junctions

(2009) Su Ying Quek et al.   NANO LETTERS

Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

(2008) Yoshinobu Akinaga et al.   CHEMICAL PHYSICS LETTERS

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

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