Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium

(2015) Augusto F. Oliveira et al.   Journal of Chemical Theory and Computation

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

(2014) Maximilian Kubillus et al.   Journal of Chemical Theory and Computation

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus 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

Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

(2014) Xiya Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

(2014) Christoph Bannwarth et al.   Computational and Theoretical Chemistry

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

(2013) Mohammad Wahiduzzaman et al.   Journal of Chemical Theory and Computation

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

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

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

(2013) Tobias Risthaus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method

(2013) Guo-Hong Fan et al.   Computational and Theoretical Chemistry

Mind the gap!

(2013) Jean-Luc Bredas   Materials Horizons

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Parametrization and Benchmark of DFTB3 for Organic Molecules

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

Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states

(2012) J. Fine et al.   MOLECULAR PHYSICS

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States

(2011) Fabio Trani et al.   Journal of Chemical Theory and Computation

Excited state properties of Si quantum dots

(2011) Rui-Qin Zhang et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Tuned Range-Separated Hybrids in Density Functional Theory

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

Semiempirical evaluation of the global hardness of the atoms of 103 elements of the periodic table using the most probable radii as their size descriptors

(2009) Dulal C. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Approximate time-dependent density functional theory

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

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimal surface functionalization of silicon quantum dots

(2008) Q. S. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization

(2008) Yang Yang et al.   Journal of Chemical Theory and Computation

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A