Double-charge model for classical force-field simulations

Barrett, Christopher; Wang, Lin-Wang

doi:10.1103/PhysRevB.91.235407

Title: Double-charge model for classical force-field simulations

Authors:: Barrett, Christopher; Wang, Lin-Wang

Publication Date:: Mon Jun 08 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1184055

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 23; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Barrett, Christopher, and Wang, Lin-Wang. Double-charge model for classical force-field simulations.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.235407.

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                    Barrett, Christopher, & Wang, Lin-Wang. Double-charge model for classical force-field simulations.  United States.  https://doi.org/10.1103/PhysRevB.91.235407

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                    Barrett, Christopher, and Wang, Lin-Wang. Mon .  
"Double-charge model for classical force-field simulations".  United States.  https://doi.org/10.1103/PhysRevB.91.235407.

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@article{osti_1184055,

  title        = {Double-charge model for classical force-field simulations},

  author       = {Barrett, Christopher and Wang, Lin-Wang},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.235407},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 23,

  volume       = 91,

  place        = {United States},

  year         = {Mon Jun 08 00:00:00 EDT 2015},

  month        = {Mon Jun 08 00:00:00 EDT 2015}

}

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https://doi.org/10.1103/PhysRevB.91.235407

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Title: Double-charge model for classical force-field simulations

Citation Formats

The program FANTOM for energy refinement of polypeptides and proteins using a Newton – Raphson minimizer in torsion angle space journal, March 1990

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Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms journal, December 1977

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Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid journal, May 2014

Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes journal, July 1970

A new force field for molecular mechanical simulation of nucleic acids and proteins journal, February 1984

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations journal, July 1983

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations journal, January 2003

An interatomic pair potential for cadmium selenide journal, January 2002

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal, June 1984

ReaxFF: A Reactive Force Field for Hydrocarbons journal, October 2001

Inhomogeneous Electron Gas journal, November 1964

First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe: A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals journal, April 2005

Phonons in GaP quantum dots journal, January 1999

Elastic Properties of ZnS Structure Semiconductors journal, May 1970

Electron–Phonon Coupling in CdSe Nanocrystals from an Atomistic Phonon Model journal, May 2011

Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures journal, May 2011

Effect of strain on phonons in Si, Ge, and Si/Ge heterostructures journal, December 1993

Application of the Random‐Element Isodisplacement Model to Long‐Wavelength Optical Phonons in CdSexTe1−x Mixed Crystals journal, September 1974

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure journal, July 1993

Modified valence force field approach for phonon dispersion: from zinc-blende bulk to nanowires: Methodology and computational details journal, October 2010

Ab initio calculation of phonon dispersions in II-VI semiconductors journal, February 1993

Phonon modes in InAs quantum dots journal, April 2001

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules journal, May 1995

Die Berechnung optischer und elektrostatischer Gitterpotentiale journal, January 1921

Band-structure-corrected local density approximation study of semiconductor quantum dots and wires journal, September 2005

The use of valence force potentials in calculating crystal vibrations journal, January 1967

FIR Absorption in CdSe Quantum Dot Ensembles journal, March 2001

Quantum confinement of phonon modes in GaAs quantum dots journal, December 1999

Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure journal, May 1966

The “Surface Optical” Phonon in CdSe Nanocrystals journal, March 2014

The program FANTOM for energy refinement of polypeptides and proteins using a Newton – Raphson minimizer in torsion angle space
journal, March 1990

Generalized Gradient Approximation Made Simple
journal, October 1996

Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
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Lattice Dynamics and Spectroscopic Properties by a Valence Force Potential of Diamondlike Crystals: C, Si, Ge, and Sn
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Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid
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Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes
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A new force field for molecular mechanical simulation of nucleic acids and proteins
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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
journal, July 1983

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
journal, January 2003

An interatomic pair potential for cadmium selenide
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Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
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ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

Inhomogeneous Electron Gas
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First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe: A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals
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Phonons in GaP quantum dots
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Elastic Properties of ZnS Structure Semiconductors
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Electron–Phonon Coupling in CdSe Nanocrystals from an Atomistic Phonon Model
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Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures
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Application of the Random‐Element Isodisplacement Model to Long‐Wavelength Optical Phonons in CdSe_xTe_1−x Mixed Crystals
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journal, January 1921

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The use of valence force potentials in calculating crystal vibrations
journal, January 1967

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journal, May 1966

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