Understanding the many-body expansion for large systems. II. Accuracy considerations
- Authors:
-
- Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1249676
- Grant/Contract Number:
- SC0008550
- 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: 144 Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., and Herbert, John M. Understanding the many-body expansion for large systems. II. Accuracy considerations. United States: N. p., 2016.
Web. doi:10.1063/1.4947087.
Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., & Herbert, John M. Understanding the many-body expansion for large systems. II. Accuracy considerations. United States. https://doi.org/10.1063/1.4947087
Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., and Herbert, John M. Fri .
"Understanding the many-body expansion for large systems. II. Accuracy considerations". United States. https://doi.org/10.1063/1.4947087.
@article{osti_1249676,
title = {Understanding the many-body expansion for large systems. II. Accuracy considerations},
author = {Lao, Ka Un and Liu, Kuan-Yu and Richard, Ryan M. and Herbert, John M.},
abstractNote = {},
doi = {10.1063/1.4947087},
journal = {The Journal of Chemical Physics},
number = 16,
volume = 144,
place = {United States},
year = {Fri Apr 22 00:00:00 EDT 2016},
month = {Fri Apr 22 00:00:00 EDT 2016}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4947087
https://doi.org/10.1063/1.4947087
Other availability
Cited by: 60 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
journal, December 2014
- Lao, Ka Un; Herbert, John M.
- The Journal of Physical Chemistry A, Vol. 119, Issue 2
Fast electron correlation methods for molecular clusters without basis set superposition errors
journal, February 2008
- Kamiya, Muneaki; Hirata, So; Valiev, Marat
- The Journal of Chemical Physics, Vol. 128, Issue 7
Global minima of water clusters (H2O)n, n≤21, described by an empirical potential
journal, April 1998
- Wales, David J.; Hodges, Matthew P.
- Chemical Physics Letters, Vol. 286, Issue 1-2
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis
journal, April 2007
- Distasio, Robert A.; Steele, Ryan P.; Rhee, Young Min
- Journal of Computational Chemistry, Vol. 28, Issue 5
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
journal, September 2006
- Ganesh, V.; Dongare, Rameshwar K.; Balanarayan, P.
- The Journal of Chemical Physics, Vol. 125, Issue 10
Pair–Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation
journal, January 2016
- Liu, Jie; Herbert, John M.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 2
Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials
journal, November 1997
- Hodges, Matthew P.; Stone, Anthony J.; Xantheas, Sotiris S.
- The Journal of Physical Chemistry A, Vol. 101, Issue 48
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
journal, April 2009
- Beran, Gregory J. O.
- The Journal of Chemical Physics, Vol. 130, Issue 16
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
journal, January 2014
- Friedrich, Joachim; Yu, Haoyu; Leverentz, Hannah R.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 4
Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17
journal, July 2011
- Bates, Desiree M.; Smith, Joshua R.; Janowski, Tomasz
- The Journal of Chemical Physics, Vol. 135, Issue 4
Approaching the complete-basis limit with a truncated many-body expansion
journal, December 2013
- Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
- The Journal of Chemical Physics, Vol. 139, Issue 22
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
journal, August 2007
- Fedorov, Dmitri G.; Kitaura, Kazuo
- The Journal of Physical Chemistry A, Vol. 111, Issue 30
Fully analytic energy gradient in the fragment molecular orbital method
journal, March 2011
- Brorsen, Kurt; Fedorov, Dmitri G.
- The Journal of Chemical Physics, Vol. 134, Issue 12
Twenty-five years of Sanibel symposia: A brief historic and scientific survey
journal, March 1985
- Löwdin, Per-Olov
- International Journal of Quantum Chemistry, Vol. 28, Issue S19
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
journal, May 2007
- Dahlke, Erin E.; Truhlar, Donald G.
- Journal of Chemical Theory and Computation, Vol. 3, Issue 4
Energy-Based Molecular Fragmentation Methods
journal, April 2015
- Collins, Michael A.; Bettens, Ryan P. A.
- Chemical Reviews, Vol. 115, Issue 12
Nearsightedness of electronic matter
journal, August 2005
- Prodan, E.; Kohn, W.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method
journal, May 2005
- König, P. H.; Hoffmann, M.; Frauenheim, Th.
- The Journal of Physical Chemistry B, Vol. 109, Issue 18
Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
journal, July 2013
- Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 16
Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H 2 O) 20
journal, March 2014
- Wang, Kedong; Li, Wei; Li, Shuhua
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
Interaction energies of large clusters from many-body expansion
journal, December 2011
- Góra, Urszula; Podeszwa, Rafał; Cencek, Wojciech
- The Journal of Chemical Physics, Vol. 135, Issue 22
Many-Body Basis Set Superposition Effect
journal, October 2015
- Ouyang, John F.; Bettens, Ryan P. A.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 11
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions
journal, July 2006
- Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.
- The Journal of Physical Chemistry B, Vol. 110, Issue 28
The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
journal, October 1997
- Kendall, Rick A.; Früchtl, Herbert A.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
book, January 2013
- Jacobson, Leif D.; Richard, Ryan M.; Lao, Ka Un
- Annual Reports in Computational Chemistry
State of the Art in Counterpoise Theory
journal, November 1994
- van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Lenthe, Joop H.
- Chemical Reviews, Vol. 94, Issue 7
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990
- Breneman, Curt M.; Wiberg, Kenneth B.
- Journal of Computational Chemistry, Vol. 11, Issue 3
Bonded-atom fragments for describing molecular charge densities
journal, January 1977
- Hirshfeld, F. L.
- Theoretica Chimica Acta, Vol. 44, Issue 2
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
journal, July 2013
- Lao, Ka Un; Herbert, John M.
- The Journal of Chemical Physics, Vol. 139, Issue 3
Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
journal, February 2013
- Richard, Ryan M.; Herbert, John M.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 3
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002
- Weigend, Florian; Köhn, Andreas; Hättig, Christof
- The Journal of Chemical Physics, Vol. 116, Issue 8
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
journal, November 2006
- Dahlke, Erin E.; Truhlar, Donald G.
- Journal of Chemical Theory and Computation, Vol. 3, Issue 1
Understanding the many-body expansion for large systems. II. Accuracy considerations
journal, April 2016
- Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M.
- The Journal of Chemical Physics, Vol. 144, Issue 16
Natural population analysis
journal, July 1985
- Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
- The Journal of Chemical Physics, Vol. 83, Issue 2
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal, January 2014
- Mardirossian, Narbe; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 21
Water nanodroplets: Predictions of five model potentials
journal, May 2013
- Kazachenko, Sergey; Thakkar, Ajit J.
- The Journal of Chemical Physics, Vol. 138, Issue 19
Aiming for Benchmark Accuracy with the Many-Body Expansion
journal, June 2014
- Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
- Accounts of Chemical Research, Vol. 47, Issue 9
Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges
journal, May 2009
- Leverentz, Hannah R.; Truhlar, Donald G.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 6
Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
journal, March 2007
- Li, Wei; Li, Shuhua; Jiang, Yuansheng
- The Journal of Physical Chemistry A, Vol. 111, Issue 11
Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy
journal, August 2013
- Ramabhadran, Raghunath O.; Raghavachari, Krishnan
- Journal of Chemical Theory and Computation, Vol. 9, Issue 9
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
journal, December 2002
- Das, Debananda; Eurenius, Kirsten P.; Billings, Eric M.
- The Journal of Chemical Physics, Vol. 117, Issue 23
Non-additive forces in atomic clusters: The case of Ag
journal, January 1995
- Kaplan, Ilya G.; Santamaria, Ruben; Novaro, Octavio
- Molecular Physics, Vol. 84, Issue 1
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
journal, August 2012
- Richard, Ryan M.; Herbert, John M.
- The Journal of Chemical Physics, Vol. 137, Issue 6
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
journal, August 2010
- Hua, Shugui; Hua, Weijie; Li, Shuhua
- The Journal of Physical Chemistry A, Vol. 114, Issue 31
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012
- Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
journal, September 2013
- Mardirossian, Narbe; Head-Gordon, Martin
- Journal of Chemical Theory and Computation, Vol. 9, Issue 10
Computing optical rotation via an N-body approach
journal, January 2014
- Mach, Taylor J.; Crawford, T. Daniel
- Theoretical Chemistry Accounts, Vol. 133, Issue 3
Molecular tailoring approach for exploring structures, energetics and properties of clusters
journal, January 2010
- Gadre, Shridhar R.; Jovan Jose, K. V.; Rahalkar, Anuja P.
- Journal of Chemical Sciences, Vol. 122, Issue 1
Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects
journal, May 2013
- Qi, Helena W.; Leverentz, Hannah R.; Truhlar, Donald G.
- The Journal of Physical Chemistry A, Vol. 117, Issue 21
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
journal, May 2006
- Vreven, Thom; Byun, K. Suzie; Komáromi, István
- Journal of Chemical Theory and Computation, Vol. 2, Issue 3
Trouble with the Many-Body Expansion
journal, June 2014
- Ouyang, John F.; Cvitkovic, Milan W.; Bettens, Ryan P. A.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
journal, May 2015
- Lao, Ka Un; Schäffer, Rainer; Jansen, Georg
- Journal of Chemical Theory and Computation, Vol. 11, Issue 6
Understanding the many-body expansion for large systems. I. Precision considerations
journal, July 2014
- Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
- The Journal of Chemical Physics, Vol. 141, Issue 1
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
journal, August 2011
- Gordon, Mark S.; Fedorov, Dmitri G.; Pruitt, Spencer R.
- Chemical Reviews, Vol. 112, Issue 1
Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
journal, April 1996
- Kohn, W.
- Physical Review Letters, Vol. 76, Issue 17
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970
- Boys, S.F.; Bernardi, F.
- Molecular Physics, Vol. 19, Issue 4, p. 553-566
Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme
journal, August 1997
- Valiron, Pierre; Mayer, István
- Chemical Physics Letters, Vol. 275, Issue 1-2
A standard grid for density functional calculations
journal, July 1993
- Gill, Peter M. W.; Johnson, Benny G.; Pople, John A.
- Chemical Physics Letters, Vol. 209, Issue 5-6
Erratum: “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. 139, 034107 (2013)]
journal, March 2014
- Lao, Ka Un; Herbert, John M.
- The Journal of Chemical Physics, Vol. 140, Issue 11
Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury
journal, October 2004
- Paulus, Beate; Rosciszewski, Krzysztof; Gaston, Nicola
- Physical Review B, Vol. 70, Issue 16
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011
- Peverati, Roberto; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
journal, April 2011
- Mayhall, Nicholas J.; Raghavachari, Krishnan
- Journal of Chemical Theory and Computation, Vol. 7, Issue 5