Stochastic embedding DFT: Theory and application to p -nitroaniline in water

doi:10.1063/1.5110226

This content will become publicly available on November 7, 2020

Title: Stochastic embedding DFT: Theory and application to p -nitroaniline in water

Authors:

Li, Wenfei ^[1]; Chen, Ming ^[2];

^[2];

^[3];

^[1]

Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA
Department of Chemistry, University of California and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel

Publication Date:: 2019-11-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1573428

Grant/Contract Number:: SC0019140

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 17; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Wenfei, Chen, Ming, Rabani, Eran, Baer, Roi, and Neuhauser, Daniel. Stochastic embedding DFT: Theory and application to p -nitroaniline in water.  United States: N. p., 2019. 
        Web.  doi:10.1063/1.5110226.

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                    Li, Wenfei, Chen, Ming, Rabani, Eran, Baer, Roi, & Neuhauser, Daniel. Stochastic embedding DFT: Theory and application to p -nitroaniline in water.  United States.  doi:10.1063/1.5110226.

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                    Li, Wenfei, Chen, Ming, Rabani, Eran, Baer, Roi, and Neuhauser, Daniel. Thu .  
        "Stochastic embedding DFT: Theory and application to p -nitroaniline in water".  United States.  doi:10.1063/1.5110226.

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@article{osti_1573428,

  title        = {Stochastic embedding DFT: Theory and application to p -nitroaniline in water},

  author       = {Li, Wenfei and Chen, Ming and Rabani, Eran and Baer, Roi and Neuhauser, Daniel},

  abstractNote = {},

  doi          = {10.1063/1.5110226},

  journal      = {Journal of Chemical Physics},

  number       = 17,

  volume       = 151,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: 10.1063/1.5110226

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This content will become publicly available on November 7, 2020

Title: Stochastic embedding DFT: Theory and application to p -nitroaniline in water

Citation Formats

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory journal, September 2013

Quantum Embedding Theories journal, November 2016

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds journal, April 2010

Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality journal, December 2016

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials journal, January 2019

Temperature and size dependence for Monte Carlo simulations of TIP4P water journal, December 1985

Exact density functional and wave function embedding schemes based on orbital localization journal, August 2016

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding journal, August 2017

Orbital-free density functional theory implementation with the projector augmented-wave method journal, December 2014

Exact nonadditive kinetic potentials for embedded density functional theory journal, August 2010

A Simple, Exact Density-Functional-Theory Embedding Scheme journal, July 2012

Communication: Embedded fragment stochastic density functional theory journal, July 2014

Frozen density functional approach for ab initio calculations of solvated molecules journal, July 1993

Density functional embedding for molecular systems journal, April 2006

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach journal, April 2005

Embedded density functional theory for covalently bonded and strongly interacting subsystems journal, April 2011

Stochastic density functional theory at finite temperatures journal, March 2018

Development and testing of a general amber force field journal, January 2004

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory journal, January 2008

Orbital-free density functional theory for materials research journal, January 2018

Accurate embedding through potential reconstruction: A comparison of different strategies journal, August 2018

Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach journal, October 1998

Density Differences in Embedding Theory with External Orbital Orthogonality journal, June 2014

Sublinear scaling for time-dependent stochastic density functional theory journal, January 2015

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure journal, April 2015

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory journal, June 2017

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure journal, June 2017

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory
journal, September 2013

Quantum Embedding Theories
journal, November 2016

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
journal, April 2010

Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality
journal, December 2016

Overlapped embedded fragment stochastic density functional theory for covalently-bonded materials
journal, January 2019

Temperature and size dependence for Monte Carlo simulations of TIP4P water
journal, December 1985

Exact density functional and wave function embedding schemes based on orbital localization
journal, August 2016

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
journal, August 2017

Orbital-free density functional theory implementation with the projector augmented-wave method
journal, December 2014

Exact nonadditive kinetic potentials for embedded density functional theory
journal, August 2010

A Simple, Exact Density-Functional-Theory Embedding Scheme
journal, July 2012

Communication: Embedded fragment stochastic density functional theory
journal, July 2014

Frozen density functional approach for ab initio calculations of solvated molecules
journal, July 1993

Density functional embedding for molecular systems
journal, April 2006

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

Embedded density functional theory for covalently bonded and strongly interacting subsystems
journal, April 2011

Stochastic density functional theory at finite temperatures
journal, March 2018

Development and testing of a general amber force field
journal, January 2004

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
journal, January 2008

Orbital-free density functional theory for materials research
journal, January 2018

Accurate embedding through potential reconstruction: A comparison of different strategies
journal, August 2018

Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach
journal, October 1998

Density Differences in Embedding Theory with External Orbital Orthogonality
journal, June 2014

Sublinear scaling for time-dependent stochastic density functional theory
journal, January 2015

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
journal, April 2015

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory
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Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure
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