skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on November 7, 2020

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

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA
  2. Department of Chemistry, University of California and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  3. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
Publication Date:
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.
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.
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 7, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

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

  • Fux, Samuel; Jacob, Christoph R.; Neugebauer, Johannes
  • The Journal of Chemical Physics, Vol. 132, Issue 16
  • DOI: 10.1063/1.3376251

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

  • Tamukong, Patrick K.; Khait, Yuriy G.; Hoffmann, Mark R.
  • The Journal of Physical Chemistry A, Vol. 121, Issue 1
  • DOI: 10.1021/acs.jpca.6b09909

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

  • Chen, Ming; Baer, Roi; Neuhauser, Daniel
  • The Journal of Chemical Physics, Vol. 150, Issue 3
  • DOI: 10.1063/1.5064472

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

  • Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.
  • The Journal of Chemical Physics, Vol. 145, Issue 6
  • DOI: 10.1063/1.4960177

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

  • Loco, Daniele; Lagardère, Louis; Caprasecca, Stefano
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00572

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

  • Lehtomäki, Jouko; Makkonen, Ilja; Caro, Miguel A.
  • The Journal of Chemical Physics, Vol. 141, Issue 23
  • DOI: 10.1063/1.4903450

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

  • Goodpaster, Jason D.; Ananth, Nandini; Manby, Frederick R.
  • The Journal of Chemical Physics, Vol. 133, Issue 8
  • DOI: 10.1063/1.3474575

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

  • Manby, Frederick R.; Stella, Martina; Goodpaster, Jason D.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 8
  • DOI: 10.1021/ct300544e

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

  • Neuhauser, Daniel; Baer, Roi; Rabani, Eran
  • The Journal of Chemical Physics, Vol. 141, Issue 4
  • DOI: 10.1063/1.4890651

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

  • Wesolowski, Tomasz Adam; Warshel, Arieh
  • The Journal of Physical Chemistry, Vol. 97, Issue 30
  • DOI: 10.1021/j100132a040

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

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

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

  • Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.
  • The Journal of Chemical Physics, Vol. 134, Issue 16
  • DOI: 10.1063/1.3582913

Stochastic density functional theory at finite temperatures
journal, March 2018


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

  • Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20035

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

  • Gomes, André Severo Pereira; Jacob, Christoph R.; Visscher, Lucas
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 35
  • DOI: 10.1039/b805739g

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

  • Witt, William C.; del Rio, Beatriz G.; Dieterich, Johannes M.
  • Journal of Materials Research, Vol. 33, Issue 7
  • DOI: 10.1557/jmr.2017.462

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

  • Schnieders, David; Neugebauer, Johannes
  • The Journal of Chemical Physics, Vol. 149, Issue 5
  • DOI: 10.1063/1.5037638

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

  • Tamukong, Patrick K.; Khait, Yuriy G.; Hoffmann, Mark R.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 39
  • DOI: 10.1021/jp5062495

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

  • Gao, Yi; Neuhauser, Daniel; Baer, Roi
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905568

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

  • Wesolowski, Tomasz A.; Shedge, Sapana; Zhou, Xiuwen
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500502v

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

  • Arnon, Eitam; Rabani, Eran; Neuhauser, Daniel
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4984931

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

  • Culpitt, Tanner; Brorsen, Kurt R.; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 146, Issue 21
  • DOI: 10.1063/1.4984777