DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
出版年份 2020 全文链接
标题
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 12, Pages 124101
出版商
AIP Publishing
发表日期
2020-03-23
DOI
10.1063/1.5143190
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- 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
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started