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Volumn 47, Issue 9, 2014, Pages 2828-2836

Aiming for benchmark accuracy with the many-body expansion

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EID: 84949116535     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar500119q     Document Type: Article
Times cited : (107)

References (33)
  • 1
    • 23844459844 scopus 로고    scopus 로고
    • Nearsightedness of electronic matter
    • Prodan, E.; Kohn, W. Nearsightedness of electronic matter Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 11635-11638
    • (2005) Proc. Natl. Acad. Sci. U.S.A. , vol.102 , pp. 11635-11638
    • Prodan, E.1    Kohn, W.2
  • 2
    • 84655171824 scopus 로고    scopus 로고
    • Fragmentation methods: A route to accurate calculations on large systems
    • Gordon, M. S.; Fedorov, D. G.; Pruitt, S. R.; Slipchenko, L. V. Fragmentation methods: A route to accurate calculations on large systems Chem. Rev. 2012, 112, 632-672
    • (2012) Chem. Rev. , vol.112 , pp. 632-672
    • Gordon, M.S.1    Fedorov, D.G.2    Pruitt, S.R.3    Slipchenko, L.V.4
  • 3
    • 84861120907 scopus 로고    scopus 로고
    • Fragment and localized orbital methods in electronic structure theory
    • Beran, G. J. O.; Hirata, S. Fragment and localized orbital methods in electronic structure theory Phys. Chem. Chem. Phys. 2012, 14, 7559-7561
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 7559-7561
    • Beran, G.J.O.1    Hirata, S.2
  • 4
    • 84865200038 scopus 로고    scopus 로고
    • A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
    • Richard, R. M.; Herbert, J. M. A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory J. Chem. Phys. 2012, 137 064113
    • (2012) J. Chem. Phys. , vol.137 , pp. 064113
    • Richard, R.M.1    Herbert, J.M.2
  • 6
    • 0001348235 scopus 로고    scopus 로고
    • 2 nd ed. Grotendorst, J. NIC Series; John von Neumann Institute for Computing: Jülich, Germany, Vol.
    • Gauss, J. In Modern Methods and Algorithms of Quantum Chemistry, 2 nd ed.; Grotendorst, J., Ed.; NIC Series; John von Neumann Institute for Computing: Jülich, Germany, 2000; Vol. 3; pp 541-592.
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , vol.3 , pp. 541-592
    • Gauss, J.1
  • 7
    • 84882399378 scopus 로고    scopus 로고
    • Achieving the CCSD(T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion
    • Richard, R. M.; Lao, K. U.; Herbert, J. M. Achieving the CCSD(T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion J. Phys. Chem. Lett. 2013, 4, 2674-2680
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 2674-2680
    • Richard, R.M.1    Lao, K.U.2    Herbert, J.M.3
  • 8
    • 84903367719 scopus 로고    scopus 로고
    • Approaching the complete-basis limit with a truncated many-body expansion
    • Richard, R. M.; Lao, K. U.; Herbert, J. M. Approaching the complete-basis limit with a truncated many-body expansion J. Chem. Phys. 2013, 139 224102
    • (2013) J. Chem. Phys. , vol.139 , pp. 224102
    • Richard, R.M.1    Lao, K.U.2    Herbert, J.M.3
  • 9
    • 20844451510 scopus 로고    scopus 로고
    • Approximate ab initio energies by systematic molecular fragmentation
    • Deev, V.; Collins, M. A. Approximate ab initio energies by systematic molecular fragmentation J. Chem. Phys. 2005, 122 154102
    • (2005) J. Chem. Phys. , vol.122 , pp. 154102
    • Deev, V.1    Collins, M.A.2
  • 10
    • 33748680138 scopus 로고    scopus 로고
    • Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
    • Ganesh, V.; Dongare, R. K.; Balanarayan, P.; Gadre, S. R. Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies J. Chem. Phys. 2006, 125 104109
    • (2006) J. Chem. Phys. , vol.125 , pp. 104109
    • Ganesh, V.1    Dongare, R.K.2    Balanarayan, P.3    Gadre, S.R.4
  • 11
    • 34047234363 scopus 로고    scopus 로고
    • Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules
    • Li, W.; Li, S.; Jiang, Y. Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules J. Phys. Chem. A 2007, 111, 2193-2199
    • (2007) J. Phys. Chem. A , vol.111 , pp. 2193-2199
    • Li, W.1    Li, S.2    Jiang, Y.3
  • 12
    • 84874873966 scopus 로고    scopus 로고
    • The many-body expansion with overlapping fragments: Analysis of two approaches
    • Richard, R. M.; Herbert, J. M. The many-body expansion with overlapping fragments: Analysis of two approaches J. Chem. Theory Comput. 2013, 9, 1408-1416
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 1408-1416
    • Richard, R.M.1    Herbert, J.M.2
  • 13
    • 84882425554 scopus 로고    scopus 로고
    • Efficient monomer-based quantum chemistry methods for molecular and ionic clusters
    • Jacobson, L. D.; Richard, R. M.; Lao, K. U.; Herbert, J. M. Efficient monomer-based quantum chemistry methods for molecular and ionic clusters Annu. Rep. Comput. Chem. 2013, 9, 25-56
    • (2013) Annu. Rep. Comput. Chem. , vol.9 , pp. 25-56
    • Jacobson, L.D.1    Richard, R.M.2    Lao, K.U.3    Herbert, J.M.4
  • 14
    • 84865099866 scopus 로고    scopus 로고
    • Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules
    • Mayhall, N. J.; Raghavachari, K. Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules J. Chem. Theory Comput. 2012, 8, 2669-2675
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2669-2675
    • Mayhall, N.J.1    Raghavachari, K.2
  • 15
    • 15744373592 scopus 로고    scopus 로고
    • Multilayer formulation of the fragment molecular orbital method (FMO)
    • Fedorov, D. G.; Ishida, T.; Kitaura, K. Multilayer formulation of the fragment molecular orbital method (FMO) J. Phys. Chem. A 2005, 109, 2638-2646
    • (2005) J. Phys. Chem. A , vol.109 , pp. 2638-2646
    • Fedorov, D.G.1    Ishida, T.2    Kitaura, K.3
  • 16
    • 65149106039 scopus 로고    scopus 로고
    • Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
    • Beran, G. J. O. Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields J. Chem. Phys. 2009, 130 164115
    • (2009) J. Chem. Phys. , vol.130 , pp. 164115
    • Beran, G.J.O.1
  • 17
    • 77950180614 scopus 로고    scopus 로고
    • Multilevel fragment-based approach (MFBA): A novel hybrid computational method for the study of large molecules
    • Řezáč, J.; Salahub, D. R. Multilevel fragment-based approach (MFBA): A novel hybrid computational method for the study of large molecules J. Chem. Theory Comput. 2010, 6, 91-99
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 91-99
    • Řezáč, J.1    Salahub, D.R.2
  • 18
    • 83755186616 scopus 로고    scopus 로고
    • Interaction energies of large clusters from many-body expansion
    • Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction energies of large clusters from many-body expansion J. Chem. Phys. 2011, 135 224102
    • (2011) J. Chem. Phys. , vol.135 , pp. 224102
    • Góra, U.1    Podeszwa, R.2    Cencek, W.3    Szalewicz, K.4
  • 19
    • 79955926989 scopus 로고    scopus 로고
    • Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials
    • Mayhall, N. J.; Raghavachari, K. Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials J. Chem. Theory Comput. 2011, 7, 1336-1343
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 1336-1343
    • Mayhall, N.J.1    Raghavachari, K.2
  • 20
    • 5844422302 scopus 로고
    • Correlation energy of diamond
    • Stoll, H. Correlation energy of diamond Phys. Rev. B 1992, 46, 6700-6704
    • (1992) Phys. Rev. B , vol.46 , pp. 6700-6704
    • Stoll, H.1
  • 21
    • 33746357628 scopus 로고    scopus 로고
    • Multicentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:many-body treatment of hydrogen bonding and van der Waals interactions
    • Tschumper, G. S. Multicentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:many-body treatment of hydrogen bonding and van der Waals interactions Chem. Phys. Lett. 2006, 427, 185-191
    • (2006) Chem. Phys. Lett. , vol.427 , pp. 185-191
    • Tschumper, G.S.1
  • 22
    • 36049038878 scopus 로고    scopus 로고
    • Electrostatically embedded many-body correlation energy, with applications to the calculation of accurate second-order Møller-Plesset perturbation theory energies for large water clusters
    • Dahlke, E. E.; Truhlar, D. G. Electrostatically embedded many-body correlation energy, with applications to the calculation of accurate second-order Møller-Plesset perturbation theory energies for large water clusters J. Chem. Theory Comput. 2007, 3, 1342-1348
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1342-1348
    • Dahlke, E.E.1    Truhlar, D.G.2
  • 23
    • 0000721543 scopus 로고    scopus 로고
    • Fragment molecular orbital method: An approximate computational method for large molecules
    • Kitaura, K.; Ikeo, E.; Asada, T.; Nakano, T.; Uebayasi, M. Fragment molecular orbital method: An approximate computational method for large molecules Chem. Phys. Lett. 1999, 313, 701-706
    • (1999) Chem. Phys. Lett. , vol.313 , pp. 701-706
    • Kitaura, K.1    Ikeo, E.2    Asada, T.3    Nakano, T.4    Uebayasi, M.5
  • 24
    • 34548243709 scopus 로고    scopus 로고
    • Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
    • Fedorov, D. G.; Kitaura, K. Extending the power of quantum chemistry to large systems with the fragment molecular orbital method J. Phys. Chem. A 2007, 111, 6904-6914
    • (2007) J. Phys. Chem. A , vol.111 , pp. 6904-6914
    • Fedorov, D.G.1    Kitaura, K.2
  • 25
    • 34248152064 scopus 로고    scopus 로고
    • Electrostatically embedded many-body expansion for large systems, with applications to water clusters
    • Dahlke, E. E.; Truhlar, D. G. Electrostatically embedded many-body expansion for large systems, with applications to water clusters J. Chem. Theory Comput. 2007, 3, 46-53
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 46-53
    • Dahlke, E.E.1    Truhlar, D.G.2
  • 26
    • 67650110210 scopus 로고    scopus 로고
    • Electrostatically embedded many-body approximation for systems of water, ammonia, and sulfuric acid and the dependence of its performance on embedding charges
    • Leverentz, H. R.; Truhlar, D. G. Electrostatically embedded many-body approximation for systems of water, ammonia, and sulfuric acid and the dependence of its performance on embedding charges J. Chem. Theory Comput. 2009, 5, 1573-1584
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 1573-1584
    • Leverentz, H.R.1    Truhlar, D.G.2
  • 28
    • 39749192758 scopus 로고    scopus 로고
    • Fast electron correlation methods for molecular clusters without basis set superposition errors
    • Kamiya, M.; Hirata, S.; Valiev, M. Fast electron correlation methods for molecular clusters without basis set superposition errors J. Chem. Phys. 2008, 128 074103
    • (2008) J. Chem. Phys. , vol.128 , pp. 074103
    • Kamiya, M.1    Hirata, S.2    Valiev, M.3
  • 29
    • 81855213189 scopus 로고    scopus 로고
    • CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, and HSG databases
    • CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, and HSG databases J. Chem. Phys. 2011, 135 194102
    • (2011) J. Chem. Phys. , vol.135 , pp. 194102
    • Marshall, M.S.1    Burns, L.A.2    Sherrill, C.D.3
  • 30
    • 84903362390 scopus 로고    scopus 로고
    • An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
    • Lao, K. U.; Herbert, J. M. An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method J. Chem. Phys. 2013, 139 034107
    • (2013) J. Chem. Phys. , vol.139 , pp. 034107
    • Lao, K.U.1    Herbert, J.M.2
  • 31
    • 84878352029 scopus 로고    scopus 로고
    • Water nanodroplets: Predictions of five model potentials
    • Kazachenko, S.; Thakkar, A. J. Water nanodroplets: Predictions of five model potentials J. Chem. Phys. 2013, 138 194302
    • (2013) J. Chem. Phys. , vol.138 , pp. 194302
    • Kazachenko, S.1    Thakkar, A.J.2
  • 32
    • 77955866441 scopus 로고    scopus 로고
    • Systematic study of the embedding potential description in the fragment molecular orbital method
    • Fedorov, D. G.; Slipchenko, L. V.; Kitaura, K. Systematic study of the embedding potential description in the fragment molecular orbital method J. Phys. Chem. A 2010, 114, 8742-8753
    • (2010) J. Phys. Chem. A , vol.114 , pp. 8742-8753
    • Fedorov, D.G.1    Slipchenko, L.V.2    Kitaura, K.3


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