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

Title: Efficient implementation of effective core potential integrals and gradients on graphical processing units

Authors:
 [1];  [1];  [2];  [2];  [2];  [1]
  1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
  2. Institute for Physical Chemistry, Friedrich Schiller University Jena, Helmholtzweg 4, 07743 Jena, Germany
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228658
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Song, Chenchen, Wang, Lee-Ping, Sachse, Torsten, Preiß, Julia, Presselt, Martin, and Martínez, Todd J. Efficient implementation of effective core potential integrals and gradients on graphical processing units. United States: N. p., 2015. Web. doi:10.1063/1.4922844.
Song, Chenchen, Wang, Lee-Ping, Sachse, Torsten, Preiß, Julia, Presselt, Martin, & Martínez, Todd J. Efficient implementation of effective core potential integrals and gradients on graphical processing units. United States. doi:10.1063/1.4922844.
Song, Chenchen, Wang, Lee-Ping, Sachse, Torsten, Preiß, Julia, Presselt, Martin, and Martínez, Todd J. Tue . "Efficient implementation of effective core potential integrals and gradients on graphical processing units". United States. doi:10.1063/1.4922844.
@article{osti_1228658,
title = {Efficient implementation of effective core potential integrals and gradients on graphical processing units},
author = {Song, Chenchen and Wang, Lee-Ping and Sachse, Torsten and Preiß, Julia and Presselt, Martin and Martínez, Todd J.},
abstractNote = {},
doi = {10.1063/1.4922844},
journal = {The Journal of Chemical Physics},
number = 1,
volume = 143,
place = {United States},
year = {2015},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4922844

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Pseudopotential methods in condensed matter applications
journal, April 1989


A New Approximation Method in the Problem of Many Electrons
journal, January 1935

  • Hellmann, H.
  • The Journal of Chemical Physics, Vol. 3, Issue 1
  • DOI: 10.1063/1.1749559

Electronic and structural properties of sodium clusters
journal, February 1985


Efficient implementation of effective core potential integrals and gradients on graphical processing units
journal, July 2015

  • Song, Chenchen; Wang, Lee-Ping; Sachse, Torsten
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4922844

Quantum Monte Carlo calculation of the Fe atom
journal, June 1994


New Method for Calculating Wave Functions in Crystals and Molecules
journal, October 1959


A b i n i t i o effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons
journal, November 1976

  • Kahn, Luis R.; Baybutt, Paul; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 65, Issue 10
  • DOI: 10.1063/1.432900

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
journal, January 2008

  • Ufimtsev, Ivan S.; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 2
  • DOI: 10.1021/ct700268q

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984

  • Stevens, Walter J.; Basch, Harold; Krauss, Morris
  • The Journal of Chemical Physics, Vol. 81, Issue 12
  • DOI: 10.1063/1.447604

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
journal, June 2012

  • Torres, Edmanuel; DiLabio, Gino A.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 13
  • DOI: 10.1021/jz300554y

Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
  • DOI: 10.1039/b907148b

Structural Control of Photoinduced Dynamics in 4 H -Imidazole-Ruthenium Dyes
journal, November 2012

  • Wächtler, Maria; Kupfer, Stephan; Guthmuller, Julien
  • The Journal of Physical Chemistry C, Vol. 116, Issue 49
  • DOI: 10.1021/jp309148u

Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states
journal, February 2006

  • Slavíček, Petr; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 124, Issue 8
  • DOI: 10.1063/1.2173992

Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born−Oppenheimer ab Initio QM/MM Molecular Dynamics Study
journal, December 2009

  • Wu, Ruibo; Hu, Po; Wang, Shenglong
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct9005322

Norm-Conserving Pseudopotentials
journal, November 1979


Coulombic potential energy integrals and approximations
journal, May 1973

  • Whitten, J. L.
  • The Journal of Chemical Physics, Vol. 58, Issue 10
  • DOI: 10.1063/1.1679012

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms
journal, December 1977

  • Lee, Yoon S.; Ermler, Walter C.; Pitzer, Kenneth S.
  • The Journal of Chemical Physics, Vol. 67, Issue 12
  • DOI: 10.1063/1.434793

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
journal, June 2011

  • Ufimtsev, Ivan S.; Luehr, Nathan; Martinez, Todd J.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 14
  • DOI: 10.1021/jz200697c

A simple, reliable and efficient scheme for automatic numerical integration
journal, June 1992

  • Pérez-Jordá, JoséM.; San-Fabián, Emilio; Moscardó, Federico
  • Computer Physics Communications, Vol. 70, Issue 2
  • DOI: 10.1016/0010-4655(92)90192-2

Ab initio effective potentials for use in molecular quantum mechanics
journal, November 1974


Improvements on the direct SCF method: Improved Direct SCF Method
journal, January 1989

  • Häser, Marco; Ahlrichs, Reinhart
  • Journal of Computational Chemistry, Vol. 10, Issue 1
  • DOI: 10.1002/jcc.540100111

The Pseudopotential Approximation in Electronic Structure Theory
journal, August 2011


Efficient silicon surface and cluster modeling using quantum capping potentials
journal, January 2005

  • DiLabio, Gino A.; Wolkow, Robert A.; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 122, Issue 4
  • DOI: 10.1063/1.1839857

Improved a b i n i t i o effective core potentials for molecular calculations
journal, December 1979

  • Christiansen, Phillip A.; Lee, Yoon S.; Pitzer, Kenneth S.
  • The Journal of Chemical Physics, Vol. 71, Issue 11
  • DOI: 10.1063/1.438197

Use of Pseudopotentials in Atomic‐Structure Calculations
journal, September 1968

  • Weeks, John D.; Rice, Stuart A.
  • The Journal of Chemical Physics, Vol. 49, Issue 6
  • DOI: 10.1063/1.1670479

Analytical second derivatives for effective core potentials
journal, December 1988


Calculation of integrals over ab initio pseudopotentials
journal, December 1981


New Foundation for the Use of Pseudopotentials in Metals
journal, October 1968


cis,cis -[(bpy) 2 Ru V O] 2 O 4+ Catalyzes Water Oxidation Formally via in Situ Generation of Radicaloid Ru IV −O•
journal, June 2006

  • Yang, Xiaofan; Baik, Mu-Hyun
  • Journal of the American Chemical Society, Vol. 128, Issue 23
  • DOI: 10.1021/ja053710j

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009

  • Ufimtsev, Ivan S.; Martinez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct9003004

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1
  • DOI: 10.1063/1.448799

Ab Initio Effective Potentials for Use in Molecular Calculations
journal, March 1972

  • Kahn, Luis R.; Goddard, William A.
  • The Journal of Chemical Physics, Vol. 56, Issue 6
  • DOI: 10.1063/1.1677597

Photodissociation Dynamics of Alkyl Nitrites at 266 and 355 nm: The OH Product Channel
journal, April 2009

  • Yue, Xian-Fang; Sun, Ju-Long; Yin, Hong-Ming
  • The Journal of Physical Chemistry A, Vol. 113, Issue 14
  • DOI: 10.1021/jp810731d

�ber die metallische Bindung
journal, July 1935


A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water
journal, January 2012

  • Wang, Lee-Ping; Van Voorhis, Troy
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct200340x

Energy-adjustedab initio pseudopotentials for the second and third row transition elements
journal, January 1990

  • Andrae, D.; H�u�ermann, U.; Dolg, M.
  • Theoretica Chimica Acta, Vol. 77, Issue 2
  • DOI: 10.1007/BF01114537

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox Agents
journal, August 2002

  • Baik, Mu-Hyun; Friesner, Richard A.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 32
  • DOI: 10.1021/jp025853n

Half-numerical evaluation of pseudopotential integrals
journal, January 2006

  • Flores-Moreno, Roberto; Alvarez-Mendez, Rodrigo J.; Vela, Alberto
  • Journal of Computational Chemistry, Vol. 27, Issue 9
  • DOI: 10.1002/jcc.20410

The Electronic Structure of the Tris(ethylene) Complexes [M(C2H4)3] (M=Ni, Pd, and Pt): A Combined Experimental and Theoretical Study
journal, December 2007

  • Hebben, Nicole; Himmel, Hans-Jörg; Eickerling, Georg
  • Chemistry - A European Journal, Vol. 13, Issue 36
  • DOI: 10.1002/chem.200700885

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
journal, March 2009

  • Ufimtsev, Ivan S.; Martinez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800526s

Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
journal, June 2002

  • DiLabio, Gino A.; Hurley, Margaret M.; Christiansen, Phillip A.
  • The Journal of Chemical Physics, Vol. 116, Issue 22
  • DOI: 10.1063/1.1477182

Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen
journal, May 2014


Effective Potentials in Molecular Quantum Chemistry
journal, October 1984


Metallic Binding According to the Combined Approximation Procedure
journal, May 1936

  • Hellmann, H.; Kassatotschkin, W.
  • The Journal of Chemical Physics, Vol. 4, Issue 5
  • DOI: 10.1063/1.1749851

Longer time steps for molecular dynamics
journal, May 1999

  • Izaguirre, Jesús A.; Reich, Sebastian; Skeel, Robert D.
  • The Journal of Chemical Physics, Vol. 110, Issue 20
  • DOI: 10.1063/1.478995

Direct-Coupling O 2 Bond Forming a Pathway in Cobalt Oxide Water Oxidation Catalysts
journal, August 2011

  • Wang, Lee-Ping; Van Voorhis, Troy
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
  • DOI: 10.1021/jz201021n

Atomic and Molecular Pseudopotential Studies Using Gaussian Orbitals
journal, March 1970

  • Simons, Gary; Mazziotti, Alexander
  • The Journal of Chemical Physics, Vol. 52, Issue 5
  • DOI: 10.1063/1.1673327