Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Parametrization and benchmark of DFTB3 for organic molecules
M Gaus, A Goez, M Elstner - Journal of Chemical Theory and …, 2013 - ACS Publications
DFTB3 is a recent extension of the self-consistent-charge density-functional tight-binding
method (SCC-DFTB) and derived from a third order expansion of the density functional …
method (SCC-DFTB) and derived from a third order expansion of the density functional …
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an
approximate quantum chemical method derived from density functional theory (DFT) based …
approximate quantum chemical method derived from density functional theory (DFT) based …
The SCC-DFTB method and its application to biological systems
M Elstner - Theoretical Chemistry Accounts, 2006 - Springer
The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate
quantum chemical method derived from density functional theory (DFT) based on a second …
quantum chemical method derived from density functional theory (DFT) based on a second …
Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co, and Ni
G Zheng, HA Witek… - Journal of chemical …, 2007 - ACS Publications
Recently developed parameters for five first-row transition-metal elements (M= Sc, Ti, Fe,
Co, and Ni) in combination with H, C, N, and O as well as the same metal (M− M) for the spin …
Co, and Ni) in combination with H, C, N, and O as well as the same metal (M− M) for the spin …
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide‐and‐conquer, density‐functional tight‐binding, and …
H Nishizawa, Y Nishimura, M Kobayashi… - Journal of …, 2016 - Wiley Online Library
The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …
Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers
The performance of both non-iterative (NCC) and self-consistent charge (SCC) versions of
the density functional tight binding (DFTB) method, as well as AM1 and PM3 methods, has …
the density functional tight binding (DFTB) method, as well as AM1 and PM3 methods, has …
Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
Y Nishimura, H Nakai - Journal of Computational Chemistry, 2019 - Wiley Online Library
Dcdftbmd is a Fortran 90/95 program that enables efficient quantum mechanical molecular
dynamics (MD) simulations using divide‐and‐conquer density functional tight‐binding (DC …
dynamics (MD) simulations using divide‐and‐conquer density functional tight‐binding (DC …
Automatized parameterization of DFTB using particle swarm optimization
We present a novel density-functional tight-binding (DFTB) parametrization toolkit
developed to optimize the parameters of various DFTB models in a fully automatized …
developed to optimize the parameters of various DFTB models in a fully automatized …
Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons
In this work, we derive and test a new automatized strategy to construct repulsive potentials
for the self-consistent charge density functional tight-binding (SCC-DFTB) method. This …
for the self-consistent charge density functional tight-binding (SCC-DFTB) method. This …