Self-consistent charge and dipole density functional tight binding method and application to carbon-based systems

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Abstract

The density functional tight binding (DFTB) method is a fast, semi-empirical, total energy electronic structure method based upon and parameterized to density functional theory (DFT). The standard self-consistent charge (SCC) DFTB approximates the charge fluctuations in a system using a multipole expansion truncated to the monopole term. For systems with asymmetric charge distributions, such as might be induced by an applied external field, higher terms in the multipole expansion are likely to be important. We have extended the formalism to include dipoles (SCCD), have implemented the method computationally, and test it by calculating the response of various carbon nanotubes and fullerenes to an applied electric field. A comparison of polarizabilities with experimental data or more sophisticated DFT calculations indicates a substantial improvement over standard SCC-DFTB. We also discuss the issues surrounding parameterization of the new SCCD-DFTB scheme.
Original languageEnglish
Pages (from-to)206-213
JournalComputational Materials Science
Volume134
Early online date14 Apr 2017
DOIs
Publication statusPublished - 15 Jun 2017

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Tight-binding
Charge density
Density Functional
Dipole
Density functional theory
Carbon
Charge
dipoles
Fullerenes
Carbon Nanotubes
carbon
Charge distribution
Parameterization
multipoles
Electronic structure
Carbon nanotubes
Electric fields
density functional theory
expansion
parameterization

Cite this

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title = "Self-consistent charge and dipole density functional tight binding method and application to carbon-based systems",
abstract = "The density functional tight binding (DFTB) method is a fast, semi-empirical, total energy electronic structure method based upon and parameterized to density functional theory (DFT). The standard self-consistent charge (SCC) DFTB approximates the charge fluctuations in a system using a multipole expansion truncated to the monopole term. For systems with asymmetric charge distributions, such as might be induced by an applied external field, higher terms in the multipole expansion are likely to be important. We have extended the formalism to include dipoles (SCCD), have implemented the method computationally, and test it by calculating the response of various carbon nanotubes and fullerenes to an applied electric field. A comparison of polarizabilities with experimental data or more sophisticated DFT calculations indicates a substantial improvement over standard SCC-DFTB. We also discuss the issues surrounding parameterization of the new SCCD-DFTB scheme.",
author = "Ying Wu and Adelina Ilie and Simon Crampin",
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T1 - Self-consistent charge and dipole density functional tight binding method and application to carbon-based systems

AU - Wu, Ying

AU - Ilie, Adelina

AU - Crampin, Simon

PY - 2017/6/15

Y1 - 2017/6/15

N2 - The density functional tight binding (DFTB) method is a fast, semi-empirical, total energy electronic structure method based upon and parameterized to density functional theory (DFT). The standard self-consistent charge (SCC) DFTB approximates the charge fluctuations in a system using a multipole expansion truncated to the monopole term. For systems with asymmetric charge distributions, such as might be induced by an applied external field, higher terms in the multipole expansion are likely to be important. We have extended the formalism to include dipoles (SCCD), have implemented the method computationally, and test it by calculating the response of various carbon nanotubes and fullerenes to an applied electric field. A comparison of polarizabilities with experimental data or more sophisticated DFT calculations indicates a substantial improvement over standard SCC-DFTB. We also discuss the issues surrounding parameterization of the new SCCD-DFTB scheme.

AB - The density functional tight binding (DFTB) method is a fast, semi-empirical, total energy electronic structure method based upon and parameterized to density functional theory (DFT). The standard self-consistent charge (SCC) DFTB approximates the charge fluctuations in a system using a multipole expansion truncated to the monopole term. For systems with asymmetric charge distributions, such as might be induced by an applied external field, higher terms in the multipole expansion are likely to be important. We have extended the formalism to include dipoles (SCCD), have implemented the method computationally, and test it by calculating the response of various carbon nanotubes and fullerenes to an applied electric field. A comparison of polarizabilities with experimental data or more sophisticated DFT calculations indicates a substantial improvement over standard SCC-DFTB. We also discuss the issues surrounding parameterization of the new SCCD-DFTB scheme.

UR - https://doi.org/10.1016/j.commatsci.2017.03.032

U2 - 10.1016/j.commatsci.2017.03.032

DO - 10.1016/j.commatsci.2017.03.032

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VL - 134

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EP - 213

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

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