Edward F Valeev

Summary

Affiliation: Virginia Polytechnic Institute and State University
Country: USA

Publications

  1. doi request reprint Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 128:244113. 2008
  2. ncbi request reprint Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 125:244106. 2006
  3. ncbi request reprint Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA
    Phys Chem Chem Phys 10:106-13. 2008
  4. ncbi request reprint Monte Carlo explicitly correlated second-order many-body perturbation theory
    Cole M Johnson
    Department of Chemistry, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, USA
    J Chem Phys 145:154115. 2016
  5. doi request reprint Equations of explicitly-correlated coupled-cluster methods
    Toru Shiozaki
    Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611 8435, USA
    Phys Chem Chem Phys 10:3358-70. 2008
  6. doi request reprint Variational formulation of perturbative explicitly-correlated coupled-cluster methods
    Martin Torheyden
    Department of Chemistry, 107 Davidson Hall, Virginia Tech, Blacksburg, VA 24061, USA
    Phys Chem Chem Phys 10:3410-20. 2008
  7. ncbi request reprint Explicitly correlated combined coupled-cluster and perturbation methods
    Toru Shiozaki
    Quantum Theory Project and the Center for Macromolecular Science and Engineering, Department of Chemistry, University of Florida, Gainesville, Florida 32611 8435, USA
    J Chem Phys 131:044118. 2009
  8. ncbi request reprint Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange
    Cannada A Lewis
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
    J Chem Theory Comput 12:5868-5880. 2016
  9. doi request reprint SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
    Fabijan Pavošević
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 144:144109. 2016
  10. ncbi request reprint Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework
    Chong Peng
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
    J Phys Chem A . 2016

Collaborators

  • Frank Neese
  • Joseph P Kenny
  • So Hirata
  • Fabijan Pavošević
  • Jinmei Zhang
  • Toru Shiozaki
  • Justus A Calvin
  • Cole M Johnson
  • Cannada A Lewis
  • Chong Peng
  • Soohaeng Yoo Willow
  • Martin Torheyden
  • Peter Pinski
  • Christoph Riplinger
  • Alexander E Doran
  • Mutasem Omar Sinnokrot
  • Muneaki Kamiya
  • C David Sherrill

Detail Information

Publications13

  1. doi request reprint Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 128:244113. 2008
    ..A simple Schwenke-type two-point extrapolation of the CCSD(T)(R12)aug-cc-pCVXZ energies with X=T,Q yields the most accurate heats of formation found in this work, in error on average by 0.5 kJmol and at most by 1.7 kJmol...
  2. ncbi request reprint Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 125:244106. 2006
    ..The new method is shown to always be numerically stable if linear dependencies are removed from the two-particle basis and the zeroth-order Hamiltonian matrix is made positive definite...
  3. ncbi request reprint Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
    Edward F Valeev
    Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA
    Phys Chem Chem Phys 10:106-13. 2008
    ..The proposed approach to explicitly correlated coupled-cluster methods is technically appealing since no modification of the coupled-cluster equations is necessary and the standard Møller-Plesset R12 machinery can be reused...
  4. ncbi request reprint Monte Carlo explicitly correlated second-order many-body perturbation theory
    Cole M Johnson
    Department of Chemistry, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, USA
    J Chem Phys 145:154115. 2016
    ..9% of the ideal case on going from 16 to 4096 computer processors...
  5. doi request reprint Equations of explicitly-correlated coupled-cluster methods
    Toru Shiozaki
    Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611 8435, USA
    Phys Chem Chem Phys 10:3358-70. 2008
    ..This suggests that the unabridged equations should be solved in high-rank CC-R12 for benchmark accuracy...
  6. doi request reprint Variational formulation of perturbative explicitly-correlated coupled-cluster methods
    Martin Torheyden
    Department of Chemistry, 107 Davidson Hall, Virginia Tech, Blacksburg, VA 24061, USA
    Phys Chem Chem Phys 10:3410-20. 2008
    ....
  7. ncbi request reprint Explicitly correlated combined coupled-cluster and perturbation methods
    Toru Shiozaki
    Quantum Theory Project and the Center for Macromolecular Science and Engineering, Department of Chemistry, University of Florida, Gainesville, Florida 32611 8435, USA
    J Chem Phys 131:044118. 2009
    ..In the double dissociation of water, the basis-set truncation errors in the connected triples contribution can be a few times as great as those in the connected singles and doubles contributions...
  8. ncbi request reprint Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange
    Cannada A Lewis
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
    J Chem Theory Comput 12:5868-5880. 2016
    ....
  9. doi request reprint SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
    Fabijan Pavošević
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA
    J Chem Phys 144:144109. 2016
    ..Although its cost is significantly higher than that of DLPNO-MP2 method, the cost increase is compensated by the great reduction of the basis set error due to explicit correlation. ..
  10. ncbi request reprint Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework
    Chong Peng
    Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States
    J Phys Chem A . 2016
    ..30 ± 0.02 kcal/mol, is significantly different from the S66 reference value, -8.50 kcal/mol, as well as other CBS limit estimates in the recent literature...
  11. doi request reprint Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy
    Soohaeng Yoo Willow
    Department of Chemistry, University of Illinois at Urbana Champaign, Urbana, Illinois 61801, USA
    J Chem Phys 140:031101. 2014
    ..It circumvents the resolution-of-the-identity approximation to the nonfactorable three-electron integrals usually necessary in the conventional explicitly correlated (R12 or F12) methods. ..
  12. ncbi request reprint Components for integral evaluation in quantum chemistry
    Joseph P Kenny
    Scalable Computing Research and Design, Sandia National Laboratories, MS 9158, P O Box 969, Livermore, California 94551 0969, USA
    J Comput Chem 29:562-77. 2008
    ..Integral reordering is observed to add an additional overhead as large as 12%; hence, a common standard for such implementation details is desired for optimal performance...
  13. ncbi request reprint Estimates of the ab initio limit for pi-pi interactions: the benzene dimer
    Mutasem Omar Sinnokrot
    Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 0400, USA
    J Am Chem Soc 124:10887-93. 2002
    ..8 (2.0), 2.7 (2.4), and 2.8 (2.7) kcal mol(-1), respectively...