DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green’s functions–density functional tight-binding study

(2019) Diego Martinez Gutierrez et al.   Nano Research

Simulation of Impulsive Vibrational Spectroscopy

(2019) Federico J. Hernández et al.   JOURNAL OF PHYSICAL CHEMISTRY A

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

(2019) Hongsheng Liu et al.   JOURNAL OF CHEMICAL PHYSICS

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn–Sham Method in the Context of the Density Functional Tight Binding Approach

(2019) In Seong Lee et al.   Journal of Chemical Theory and Computation

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

(2019) Van Quan Vuong et al.   Journal of Chemical Theory and Computation

Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques

(2019) Leonardo Medrano Sandonas et al.   Entropy

Artificial neural network correction for density-functional tight-binding molecular dynamics simulations

(2019) Junmian Zhu et al.   MRS Communications

Intrinsic twist in Iβ cellulose microfibrils by tight-binding objective boundary calculations

(2019) Traian Dumitrică   CARBOHYDRATE POLYMERS

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

(2019) Arnaud Fihey et al.   Journal of Chemical Theory and Computation

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

(2019) Martin Stöhr et al.   Science Advances

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

(2018) Victor Wen-zhe Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Massively parallel sparse matrix function calculations with NTPoly

(2018) William Dawson et al.   COMPUTER PHYSICS COMMUNICATIONS

Explicit screening full band quantum transport model for semiconductor nanodevices

(2018) Yuanchen Chu et al.   JOURNAL OF APPLIED PHYSICS

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks

(2018) Lin Shen et al.   Journal of Chemical Theory and Computation

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning

(2018) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding

(2018) Nir Goldman et al.   Journal of Chemical Theory and Computation

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

(2018) Ahmad W. Huran et al.   Journal of Chemical Theory and Computation

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

(2018) Majid Mortazavi et al.   Journal of Physical Chemistry Letters

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy

(2018) Franco P. Bonafé et al.   Journal of Physical Chemistry Letters

Density functional tight binding-based free energy simulations in the DFTB+ program

(2018) Izaac Mitchell et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The basic matrix library (BML) for quantum chemistry

(2018) Nicolas Bock et al.   JOURNAL OF SUPERCOMPUTING

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

(2018) Markus Bursch et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians

(2018) Haichen Li et al.   Journal of Chemical Theory and Computation

Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

(2018) Hao Xu et al.   CARBON

Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method

(2017) Markus Bursch et al.   INORGANIC CHEMISTRY

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

(2017) Yang Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

(2017) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Next generation extended Lagrangian first principles molecular dynamics

(2017) Anders M. N. Niklasson   JOURNAL OF CHEMICAL PHYSICS

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Empirical Self-Consistent Correction for the Description of Hydrogen Bonds in DFTB3

(2017) Jan Řezáč   Journal of Chemical Theory and Computation

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

(2017) Van Quan Vuong et al.   Journal of Chemical Theory and Computation

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

(2017) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D

(2017) Jolla Kullgren et al.   Journal of Physical Chemistry C

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Plasmon-driven sub-picosecond breathing of metal nanoparticles

(2017) Franco P. Bonafé et al.   Nanoscale

Nanoscale π–π stacked molecules are bound by collective charge fluctuations

(2017) Jan Hermann et al.   Nature Communications

Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method

(2017) Lei Guo et al.   RSC Advances

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

(2016) Anders S. Christensen et al.   CHEMICAL REVIEWS

Communication: Charge-population based dispersion interactions for molecules and materials

(2016) Martin Stöhr et al.   JOURNAL OF CHEMICAL PHYSICS

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations

(2016) Christian F. A. Negre et al.   Journal of Chemical Theory and Computation

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations

(2016) Tim Gould et al.   Journal of Chemical Theory and Computation

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks

(2016) Lin Shen et al.   Journal of Chemical Theory and Computation

Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures

(2016) Leonardo Medrano Sandonas et al.   Journal of Physical Chemistry C

A Self Energy Model of Dephasing in Molecular Junctions

(2016) Gabriele Penazzi et al.   Journal of Physical Chemistry C

Interaction of Rhodamine 6G molecules with graphene: a combined computational–experimental study

(2016) Kan Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Malonate-based inhibitors of mammalian serine racemase: Kinetic characterization and structure-based computational study

(2015) Barbora Vorlová et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Permittivity of Oxidized Ultra-Thin Silicon Films From Atomistic Simulations

(2015) Stanislav Markov et al.   IEEE ELECTRON DEVICE LETTERS

Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure

(2015) Stanislav Markov et al.   IEEE TRANSACTIONS ON ELECTRON DEVICES

A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

(2015) Riccardo Petraglia et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

(2015) Bálint Aradi et al.   Journal of Chemical Theory and Computation

Efficient Parallel Linear Scaling Construction of the Density Matrix for Born–Oppenheimer Molecular Dynamics

(2015) S. M. Mniszewski et al.   Journal of Chemical Theory and Computation

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding

(2015) Tim Kowalczyk et al.   Journal of Chemical Theory and Computation

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

(2015) Rebecca Sure et al.   Journal of Chemical Theory and Computation

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

(2015) Arnaud Fihey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

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

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

(2014) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models

(2014) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Formation of Helices in Graphene Nanoribbons under Torsion

(2014) I. Nikiforov et al.   Journal of Physical Chemistry Letters

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional tight binding

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

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

(2013) Fabiano Corsetti   COMPUTER PHYSICS COMMUNICATIONS

Ewald summation on a helix: A route to self-consistent charge density-functional based tight-binding objective molecular dynamics

(2013) I. Nikiforov 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

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

(2013) Matti Hellström et al.   Journal of Physical Chemistry C

Atomistic Modeling of Charge Transport across a Carbon Nanotube–Polyethylene Junction

(2013) Gabriele Penazzi et al.   Journal of Physical Chemistry C

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

(2013) Lin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Parametrization and Benchmark of DFTB3 for Organic Molecules

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

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems

(2011) Marcus Lundberg et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF 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

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč 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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

(2011) Zoltán Bodrog et al.   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

Metadynamics

(2011) Alessandro Barducci et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

ScaLAPACK's MRRR algorithm

(2010) Christof Vömel   ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE

Tuned Range-Separated Hybrids in Density Functional Theory

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

(2010) Mathias Rapacioli et al.   Journal of Chemical Theory and Computation

Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

(2010) Taisuke Ozaki et al.   PHYSICAL REVIEW B

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

(2009) Mathias Rapacioli et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate time-dependent density functional theory

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

Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons†

(2009) Michael Gaus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast equilibration of excited electrons in dynamical simulations

(2009) Zhibin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards dense linear algebra for hybrid GPU accelerated manycore systems

(2009) Stanimire Tomov et al.   PARALLEL COMPUTING

Anisotropy and magnetism in theLSDA+Umethod

(2009) Erik R. Ylvisaker et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Stability of polycrystalline and wurtzite Si nanowires via symmetry-adapted tight-binding objective molecular dynamics

(2008) D.-B. Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†

(2008) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron–phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects

(2008) Alessio Gagliardi et al.   NEW JOURNAL OF PHYSICS

Non-equilibrium Green's functions in density functional tight binding: method and applications

(2008) A Pecchia et al.   NEW JOURNAL OF PHYSICS

Extended Born-Oppenheimer Molecular Dynamics

(2008) Anders M. N. Niklasson   PHYSICAL REVIEW LETTERS

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS