DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach

Abstract

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve quantitative accuracy. In this work, we propose the Polarized MBE (PolBE) method where each MBE energy contribution is treated as an embedding problem. In each energy term, a smaller fragment is embedded into a larger, polarized environment and only a small region is treated at the high-level of theory using embedded mean-field theory. The role of polarized environment was found to be crucial in providing quantitative accuracy at the 2-body level. PolBE accurately predicts noncovalent interaction energies for a number of systems, including CO2, water, and hydrated ion clusters, with a variety of interaction mechanisms, from weak dispersion to strong electrostatics considered in this work. We further demonstrate that the PolBE interaction energy is predominantly pairwise unlike the usual vacuum MBE that requires higher-order terms to achieve similar accuracy. We numerically show that PolBE often performs better than other widely used embedded MBE methods such as the electrostatically embedded MBE. Finally,owing to the lack of expensive diagonalization of Fock matrices and its embarrassingly parallel nature,more » PolBE is a promising way to access condensed phase systems with hybrid density functionals that are difficult to treat with currently available methods.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); Multidisciplinary University Research Initiative (MURI)
OSTI Identifier:
1604708
Grant/Contract Number:  
AC02-05CH11231; W911 NF-14-1-0359
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Veccham, Srimukh Prasad, Lee, Joonho, and Head-Gordon, Martin. Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. United States: N. p., 2019. Web. doi:10.1063/1.5125802.
Veccham, Srimukh Prasad, Lee, Joonho, & Head-Gordon, Martin. Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach. United States. https://doi.org/10.1063/1.5125802
Veccham, Srimukh Prasad, Lee, Joonho, and Head-Gordon, Martin. Mon . "Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach". United States. https://doi.org/10.1063/1.5125802. https://www.osti.gov/servlets/purl/1604708.
@article{osti_1604708,
title = {Making many-body interactions nearly pairwise additive: The polarized many-body expansion approach},
author = {Veccham, Srimukh Prasad and Lee, Joonho and Head-Gordon, Martin},
abstractNote = {The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve quantitative accuracy. In this work, we propose the Polarized MBE (PolBE) method where each MBE energy contribution is treated as an embedding problem. In each energy term, a smaller fragment is embedded into a larger, polarized environment and only a small region is treated at the high-level of theory using embedded mean-field theory. The role of polarized environment was found to be crucial in providing quantitative accuracy at the 2-body level. PolBE accurately predicts noncovalent interaction energies for a number of systems, including CO2, water, and hydrated ion clusters, with a variety of interaction mechanisms, from weak dispersion to strong electrostatics considered in this work. We further demonstrate that the PolBE interaction energy is predominantly pairwise unlike the usual vacuum MBE that requires higher-order terms to achieve similar accuracy. We numerically show that PolBE often performs better than other widely used embedded MBE methods such as the electrostatically embedded MBE. Finally,owing to the lack of expensive diagonalization of Fock matrices and its embarrassingly parallel nature, PolBE is a promising way to access condensed phase systems with hybrid density functionals that are difficult to treat with currently available methods.},
doi = {10.1063/1.5125802},
journal = {Journal of Chemical Physics},
number = 19,
volume = 151,
place = {United States},
year = {2019},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
journal, January 2012

  • Cobar, Erika A.; Horn, Paul R.; Bergman, Robert G.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp42522j

Embedded Mean-Field Theory
journal, January 2015

  • Fornace, Mark E.; Lee, Joonho; Miyamoto, Kaito
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct5011032

Structural, electronic, and bonding properties of liquid water from first principles
journal, August 1999

  • Silvestrelli, Pier Luigi; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 111, Issue 8
  • DOI: 10.1063/1.479638

Principles for a direct SCF approach to LICAO - MO ab - initio calculations : Direct
journal, September 1982

  • Almlöf, J.; Faegri, K.; Korsell, K.
  • Journal of Computational Chemistry, Vol. 3, Issue 3
  • DOI: 10.1002/jcc.540030314

A molecular-orbital derived polarization potential for liquid water
journal, August 1998

  • Gao, Jiali
  • The Journal of Chemical Physics, Vol. 109, Issue 6
  • DOI: 10.1063/1.476802

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
journal, September 2007

  • Khaliullin, Rustam Z.; Cobar, Erika A.; Lochan, Rohini C.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 36
  • DOI: 10.1021/jp073685z

Molecular multipole moments of water molecules in ice Ih
journal, September 1998

  • Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 109, Issue 11
  • DOI: 10.1063/1.477058

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
  • DOI: 10.1021/jp0716740

An efficient self-consistent field method for large systems of weakly interacting components
journal, May 2006

  • Khaliullin, Rustam Z.; Head-Gordon, Martin; Bell, Alexis T.
  • The Journal of Chemical Physics, Vol. 124, Issue 20
  • DOI: 10.1063/1.2191500

Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters
journal, March 2015

  • Temelso, Berhane; Renner, Carla R.; Shields, George C.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct500944v

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
journal, May 2017

  • Yuan, Dandan; Li, Yunzhi; Ni, Zhigang
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00284

Electron distribution in water
journal, June 2000

  • Badyal, Y. S.; Saboungi, M. -L.; Price, D. L.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481541

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
journal, July 2015

  • Manzer, Samuel; Horn, Paul R.; Mardirossian, Narbe
  • The Journal of Chemical Physics, Vol. 143, Issue 2
  • DOI: 10.1063/1.4923369

Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
journal, April 2007

  • Lochan, Rohini C.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.2718952

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
journal, August 2014


Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
journal, February 1999

  • Bukowski, Robert; Sadlej, Joanna; Jeziorski, Bogumił
  • The Journal of Chemical Physics, Vol. 110, Issue 8
  • DOI: 10.1063/1.479108

Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
journal, March 2017

  • Ding, Feizhi; Manby, Frederick R.; Miller, Thomas F.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 4
  • DOI: 10.1021/acs.jctc.6b01065

The Water Dipole Moment in Water Clusters
journal, February 1997


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
journal, November 2011

  • Temelso, Berhane; Archer, Kaye A.; Shields, George C.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 43
  • DOI: 10.1021/jp2069489

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
  • DOI: 10.1002/jcc.540110311

Polarizability of water clusters: An ab initio investigation
journal, May 2003

  • Ghanty, Tapan K.; Ghosh, Swapan K.
  • The Journal of Chemical Physics, Vol. 118, Issue 19
  • DOI: 10.1063/1.1573171

An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals
journal, August 2015

  • Thirman, Jonathan; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 143, Issue 8
  • DOI: 10.1063/1.4929479

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
journal, April 2017


Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
journal, October 2012

  • Lao, Ka Un; Herbert, John M.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 22
  • DOI: 10.1021/jz301015p

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
  • DOI: 10.1021/ct600253j

Electron Donation in the Water-Water Hydrogen Bond
journal, December 2008

  • Khaliullin, Rustam Z.; Bell, Alexis T.; Head-Gordon, Martin
  • Chemistry - A European Journal, Vol. 15, Issue 4
  • DOI: 10.1002/chem.200802107

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
journal, February 2015

  • Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501131j

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
  • DOI: 10.1021/ar500119q

Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
journal, October 2009

  • Song, Lingchun; Han, Jaebeom; Lin, Yen-lin
  • The Journal of Physical Chemistry A, Vol. 113, Issue 43
  • DOI: 10.1021/jp902710a

Practical Approaches to Green Solvents
journal, August 2002


Regularized orbital-optimized second-order perturbation theory
journal, December 2013

  • Stück, David; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 139, Issue 24
  • DOI: 10.1063/1.4851816

Partition density-functional theory
journal, August 2010


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

Robust three-body water simulation model
journal, May 2011

  • Tainter, C. J.; Pieniazek, P. A.; Lin, Y. -S.
  • The Journal of Chemical Physics, Vol. 134, Issue 18
  • DOI: 10.1063/1.3587053

Assessing Many-Body Effects of Water Self-Ions. I: OH (H 2 O) n Clusters
journal, March 2018

  • Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.7b01273

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
  • DOI: 10.1021/cr200093j

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
journal, March 2016


Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
text, January 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Apollo - University of Cambridge Repository
  • DOI: 10.17863/cam.34300

Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations
journal, January 1997

  • Gao, Jiali
  • The Journal of Physical Chemistry B, Vol. 101, Issue 4
  • DOI: 10.1021/jp962833a

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
journal, May 1997

  • Dang, Liem X.; Chang, Tsun-Mei
  • The Journal of Chemical Physics, Vol. 106, Issue 19
  • DOI: 10.1063/1.473820

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
journal, April 2013

  • Horn, Paul R.; Sundstrom, Eric Jon; Baker, Thomas A.
  • The Journal of Chemical Physics, Vol. 138, Issue 13
  • DOI: 10.1063/1.4798224

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.5b00644

Generalized X-Pol Theory and Charge Delocalization States
journal, July 2010

  • Gao, Jiali; Cembran, Alessandro; Mo, Yirong
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct100292g

The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters ( n =2–21) and the phonon spectrum of ice Ih
journal, March 1999

  • Burnham, Christian J.; Li, Jichen; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.478797

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
journal, January 2015

  • Manzer, Samuel F.; Epifanovsky, Evgeny; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct5008586

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

  • Rappoport, Dmitrij; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3484283

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional
journal, June 2018

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 148, Issue 24
  • DOI: 10.1063/1.5025226

On the use of local basis sets for localized molecular orbitals
journal, June 1980

  • Stoll, Hermann; Wagenblast, Gerhard; Preuβ, Heinzwerner
  • Theoretica Chimica Acta, Vol. 57, Issue 2
  • DOI: 10.1007/bf00574903

Infrared Spectra of C 2 H 6 , C 2 H 4 , C 2 H 2 , and CO 2 Aerosols Potentially Formed in Titan’s Atmosphere
journal, October 2009

  • Wang, Chia C.; Zielke, Philipp; Sigurbjörnsson, Ómar F.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 42
  • DOI: 10.1021/jp904106e

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

  • Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu
  • The Journal of Physical Chemistry B, Vol. 114, Issue 8
  • DOI: 10.1021/jp910674d

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

  • Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400863t

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
journal, March 2016

  • Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 11
  • DOI: 10.1063/1.4942921

Design of a Next Generation Force Field:  The X-POL Potential
journal, August 2007

  • Xie, Wangshen; Gao, Jiali
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct700167b

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept
journal, April 2016


Advanced Potential Energy Surfaces for Condensed Phase Simulation
journal, April 2014


Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
journal, September 2015

  • Horn, Paul R.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 143, Issue 11
  • DOI: 10.1063/1.4930534

Electrostatically Embedded Many-Body Expansion for Simulations
journal, December 2007

  • Dahlke, Erin E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700223r

Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
journal, April 2000

  • Mo, Yirong; Gao, Jiali; Peyerimhoff, Sigrid D.
  • The Journal of Chemical Physics, Vol. 112, Issue 13
  • DOI: 10.1063/1.481185

Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions
journal, July 2019

  • Bertels, Luke W.; Lee, Joonho; Head-Gordon, Martin
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 15
  • DOI: 10.1021/acs.jpclett.9b01641

The ONIOM Method and Its Applications
journal, April 2015

  • Chung, Lung Wa; Sameera, W. M. C.; Ramozzi, Romain
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr5004419

Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and Methanethiol
journal, February 2000

  • Sum, Amadeu K.; Sandler, Stanley I.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 6
  • DOI: 10.1021/jp993094b

The embedded many-body expansion for energetics of molecular crystals
journal, October 2012

  • Bygrave, P. J.; Allan, N. L.; Manby, F. R.
  • The Journal of Chemical Physics, Vol. 137, Issue 16
  • DOI: 10.1063/1.4759079

Dynamical mean-field theory from a quantum chemical perspective
journal, March 2011

  • Zgid, Dominika; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 134, Issue 9
  • DOI: 10.1063/1.3556707

The limits of local correlation theory: Electronic delocalization and chemically smooth potential energy surfaces
journal, January 2008

  • Subotnik, Joseph E.; Sodt, Alex; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 128, Issue 3
  • DOI: 10.1063/1.2821124

Generalized Self-Energy Embedding Theory
journal, May 2017


Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane
journal, March 2017


Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
journal, September 1969

  • Hehre, W. J.; Stewart, R. F.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 51, Issue 6
  • DOI: 10.1063/1.1672392

DGDFT: A massively parallel method for large scale density functional theory calculations
journal, September 2015

  • Hu, Wei; Lin, Lin; Yang, Chao
  • The Journal of Chemical Physics, Vol. 143, Issue 12
  • DOI: 10.1063/1.4931732

Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
journal, August 2001

  • Nagata, Takeshi; Takahashi, Osamu; Saito, Ko
  • The Journal of Chemical Physics, Vol. 115, Issue 8
  • DOI: 10.1063/1.1388039

Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes
journal, January 2019

  • Lee, Joonho; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 9
  • DOI: 10.1039/c8cp07613h

XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules
journal, September 2010


ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 21
  • DOI: 10.1063/1.4952647

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

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
  • DOI: 10.1063/1.4885846

An examination of the effects of basis set and charge transfer in hydrogen-bonded dimers with a constrained Hartree-Fock method
journal, January 1991

  • Cullen, John M.
  • International Journal of Quantum Chemistry, Vol. 40, Issue S25
  • DOI: 10.1002/qua.560400821

Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations
journal, October 1996


Thermodynamic properties of carbon dioxide clusters by M06-2X and dispersion-corrected B2PLYP-D theory
journal, June 2013


Accurate calculation of binding energies for molecular clusters – Assessment of different models
journal, June 2016


Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

Calculation of smooth potential energy surfaces using local electron correlation methods
journal, November 2006

  • Mata, Ricardo A.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 125, Issue 18
  • DOI: 10.1063/1.2364487

A standard grid for density functional calculations
journal, July 1993


Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters
journal, April 2001

  • Rincón, Luis; Almeida, Rafael; Garcı́a-Aldea, David
  • The Journal of Chemical Physics, Vol. 114, Issue 13
  • DOI: 10.1063/1.1351878

Fragment molecular orbital method: an approximate computational method for large molecules
journal, November 1999


Structure and Stability of Water Clusters (H 2 O) n , n = 8−20:  An Ab Initio Investigation
journal, November 2001

  • Maheshwary, Shruti; Patel, Nitin; Sathyamurthy, Narayanasami
  • The Journal of Physical Chemistry A, Vol. 105, Issue 46
  • DOI: 10.1021/jp013141b

Global minima and energetics of Li+(H2O)n and Ca2+(H2O)n clusters for n⩽20
journal, August 2005

  • González, Briesta S.; Hernández-Rojas, Javier; Wales, David J.
  • Chemical Physics Letters, Vol. 412, Issue 1-3
  • DOI: 10.1016/j.cplett.2005.06.090

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

On the Interfragment Exchange in the X-Pol Method
journal, July 2010

  • Cembran, Alessandro; Bao, Peng; Wang, Yingjie
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct100268p

Potential-functional embedding theory for molecules and materials
journal, November 2011

  • Huang, Chen; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 135, Issue 19
  • DOI: 10.1063/1.3659293

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
journal, May 2016

  • Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00316

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988

  • Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04

Dynamical mean-field theory from a quantum chemical perspective
text, January 2010


A practical guide to density matrix embedding theory in quantum chemistry
text, January 2016


Generalized self-energy embedding theory
text, January 2017


Nearsightedness of Electronic Matter
text, January 2005