Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Tao, Jianmin; Rappe, Andrew M.

doi:10.1063/1.4940397

Title: Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Journal Article · Tue Jan 19 23:00:00 EST 2016 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4940397 · OSTI ID:1434893

Tao, Jianmin ^[1]; Rappe, Andrew M. ^[2]

Temple Univ., Philadelphia, PA (United States); OSTI
Univ. of Pennsylvania, Philadelphia, PA (United States)

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C₆ alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C₈ and C₁₀ between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C₈ and 7% for C₁₀. As a result, inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-07ER15920

OSTI ID:: 1434893

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 144; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (57)

Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2O2, N2N2 and O2N2 Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I. Journal of Computational Chemistry, Vol. 32, Issue 2 https://doi.org/10.1002/jcc.21619	journal	December 2010
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank Elking, Dennis M.; Perera, Lalith; Duke, Robert Journal of Computational Chemistry, Vol. 32, Issue 15 https://doi.org/10.1002/jcc.21914	journal	August 2011
Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54 Bunge, C. F.; Barrientos, J. A.; Bunge, A. V. Atomic Data and Nuclear Data Tables, Vol. 53, Issue 1 https://doi.org/10.1006/adnd.1993.1003	journal	January 1993
Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction Brandenburg, Jan Gerit; Grimme, Stefan Topics in Current Chemistry https://doi.org/10.1007/128_2013_488	book	January 2013
Isotropic C6, C8 and C10 interaction coefficients for CH4, C2H6, C3H8, n-C4H10 and cyclo-C3H6 Thomas, Gerald F.; Mulder, Fred; Meath, William J. Chemical Physics, Vol. 54, Issue 1 https://doi.org/10.1016/0301-0104(80)80033-4	journal	December 1980
Electric dipole polarizabilities at imaginary frequencies for hydrogen, the alkali–metal, alkaline–earth, and noble gas atoms Derevianko, Andrei; Porsev, Sergey G.; Babb, James F. Atomic Data and Nuclear Data Tables, Vol. 96, Issue 3 https://doi.org/10.1016/j.adt.2009.12.002	journal	May 2010
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model Otero-de-la-Roza, A.; Johnson, Erin R. Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00044	journal	August 2015
Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C ₆ Dispersion Coefficients Schröder, Heiner; Creon, Anne; Schwabe, Tobias Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00400	journal	June 2015
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction Steinmann, Stephan N.; Corminboeuf, Clemence Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200602x	journal	October 2011
An Assessment of the vdW-TS Method for Extended Systems Al-Saidi, W. A.; Voora, Vamsee K.; Jordan, Kenneth D. Journal of Chemical Theory and Computation, Vol. 8, Issue 4 https://doi.org/10.1021/ct200618b	journal	March 2012
Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why? Hod, Oded Journal of Chemical Theory and Computation, Vol. 8, Issue 4 https://doi.org/10.1021/ct200880m	journal	February 2012
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Hao, Pan; Sun, Jianwei; Xiao, Bing Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300868x	journal	November 2012
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes Risthaus, Tobias; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 9, Issue 3 https://doi.org/10.1021/ct301081n	journal	February 2013
Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory Tapavicza, Enrico; Lin, I-Chun; von Lilienfeld, O. Anatole Journal of Chemical Theory and Computation, Vol. 3, Issue 5 https://doi.org/10.1021/ct700049s	journal	August 2007
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations Egger, David A.; Kronik, Leeor The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz5012934	journal	July 2014
Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers Tao, Jianmin; Perdew, John P. The Journal of Chemical Physics, Vol. 122, Issue 11 https://doi.org/10.1063/1.1862242	journal	March 2005
Exchange-hole dipole moment and the dispersion interaction Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 122, Issue 15 https://doi.org/10.1063/1.1884601	journal	April 2005
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections Johnson, Erin R.; Becke, Axel D. The Journal of Chemical Physics, Vol. 124, Issue 17 https://doi.org/10.1063/1.2190220	journal	May 2006
Exchange-hole dipole moment and the dispersion interaction revisited Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 127, Issue 15 https://doi.org/10.1063/1.2795701	journal	October 2007
Van der Waals density functional from multipole dispersion interactions Alves de Lima, Neemias The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3282265	journal	January 2010
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
A generalized-gradient approximation exchange hole model for dispersion coefficients Steinmann, Stephan N.; Corminboeuf, Clemence The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3545985	journal	January 2011
Time‐dependent coupled Hartree–Fock calculations of multipole polarizabilities and dispersion interactions in van der Waals dimers consisting of He, H ₂ , Ne, and N ₂ Visser, F.; Wormer, P. E. S.; Stam, P. The Journal of Chemical Physics, Vol. 79, Issue 10 https://doi.org/10.1063/1.445591	journal	November 1983
Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H ₂ O, and NH ₃ Rijks, W.; Wormer, P. E. S. The Journal of Chemical Physics, Vol. 90, Issue 11 https://doi.org/10.1063/1.456317	journal	June 1989
Polarizabilities and hyperpolarizabilities of carbon dioxide Maroulis, George; Thakkar, Ajit J. The Journal of Chemical Physics, Vol. 93, Issue 6 https://doi.org/10.1063/1.458749	journal	September 1990
Ab initio dispersion coefficients for interactions involving rare‐gas atoms Thakkar, Ajit J.; Hettema, Hinne; Wormer, Paul E. S. The Journal of Chemical Physics, Vol. 97, Issue 5 https://doi.org/10.1063/1.463012	journal	September 1992
Dynamic multipole polarizabilities and long range interaction coefficients for the systems H, Li, Na, K, He, H ⁻ , H ₂ , Li ₂ , Na ₂ , and K ₂ Spelsberg, Dirk; Lorenz, Thomas; Meyer, Wilfried The Journal of Chemical Physics, Vol. 99, Issue 10 https://doi.org/10.1063/1.465663	journal	November 1993
Frequency‐dependent polarizabilities of O ₂ and van der Waals coefficients of dimers containing O ₂ Hettema, H.; Wormer, P. E. S.; Jo/rgensen, P. The Journal of Chemical Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.467256	journal	January 1994
Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior van Gisbergen, S. J. A.; Osinga, V. P.; Gritsenko, O. V. The Journal of Chemical Physics, Vol. 105, Issue 8 https://doi.org/10.1063/1.472182	journal	August 1996
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the triplebonded molecules CO, N ₂ , CN ⁻ , and NO ⁺ Hättig, Christof; Hess, Bernd Artur The Journal of Chemical Physics, Vol. 105, Issue 22 https://doi.org/10.1063/1.472827	journal	December 1996
Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali isoelectronic sequences Patil, S. H.; Tang, K. T. The Journal of Chemical Physics, Vol. 106, Issue 6 https://doi.org/10.1063/1.473089	journal	February 1997
A benchmark for non-covalent interactions in solids Otero-de-la-Roza, A.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 137, Issue 5 https://doi.org/10.1063/1.4738961	journal	August 2012
Dynamic multipole polarizabilities and reduced spectra for OH, application to the long-range part of the two lowest potential surfaces of the OH–CO complex Spelsberg, Dirk The Journal of Chemical Physics, Vol. 111, Issue 21 https://doi.org/10.1063/1.480295	journal	December 1999
Communication: Non-additivity of van der Waals interactions between nanostructures Tao, Jianmin; Perdew, John P. The Journal of Chemical Physics, Vol. 141, Issue 14 https://doi.org/10.1063/1.4897957	journal	October 2014
Van der Waals coefficients beyond the classical shell model Tao, Jianmin; Fang, Yuan; Hao, Pan The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905259	journal	January 2015
Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes Tao, Jianmin; Yang, Jing; Rappe, Andrew M. The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4918761	journal	April 2015
Accurate van der Waals coefficients from density functional theory Tao, J.; Perdew, J. P.; Ruzsinszky, A. Proceedings of the National Academy of Sciences, Vol. 109, Issue 1 https://doi.org/10.1073/pnas.1118245108	journal	December 2011
Local polarizabilities and dispersion energy coefficients Wheatley, Richard; Lillestolen, Timothy Molecular Physics, Vol. 106, Issue 12 https://doi.org/10.1080/00268970802158270	journal	June 2008
Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N ₂ , CO, Cl ₂ , HCl and HBr Hettema, Hinne; Wormer, Paul E. S.; Thakkar, Ajit J. Molecular Physics, Vol. 80, Issue 3 https://doi.org/10.1080/00268979300102451	journal	October 1993
Time-dependent Hartree-Fock theory and long-range interactions Dalgarno, A.; Victor, G. A. Proceedings of the Physical Society, Vol. 90, Issue 3 https://doi.org/10.1088/0370-1328/90/3/303	journal	March 1967
Calculation of dispersion energies Dobson, John F.; Gould, Tim Journal of Physics: Condensed Matter, Vol. 24, Issue 7 https://doi.org/10.1088/0953-8984/24/7/073201	journal	January 2012
The Theory of Intermolecular Forces Stone, Anthony Oxford University Press https://doi.org/10.1093/acprof:oso/9780199672394.001.0001	book	January 2013
Higher-order C n dispersion coefficients for the alkali-metal atoms Mitroy, J.; Bromley, M. W. J. Physical Review A, Vol. 71, Issue 4 https://doi.org/10.1103/PhysRevA.71.042701	journal	April 2005
Dispersion interactions from a local polarizability model Vydrov, Oleg A.; Van Voorhis, Troy Physical Review A, Vol. 81, Issue 6 https://doi.org/10.1103/PhysRevA.81.062708	journal	June 2010
van der Waals forces in the noble metals Rehr, J. J.; Zaremba, E.; Kohn, W. Physical Review B, Vol. 12, Issue 6 https://doi.org/10.1103/PhysRevB.12.2062	journal	September 1975
Polarization waves and van der Waals cohesion of C 60 fullerite Lambin, Ph.; Lucas, A. A.; Vigneron, J. -P. Physical Review B, Vol. 46, Issue 3 https://doi.org/10.1103/PhysRevB.46.1794	journal	July 1992
Long-range van der Waals attraction and alkali-metal lattice constants Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.233102	journal	June 2010
Adhesion and electronic structure of graphene on hexagonal boron nitride substrates Sachs, B.; Wehling, T. O.; Katsnelson, M. I. Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195414	journal	November 2011
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids Bučko, Tomáš; Lebègue, S.; Hafner, Jürgen Physical Review B, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevB.87.064110	journal	February 2013
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Berland, Kristian; Hyldgaard, Per Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035412	journal	January 2014
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
Accurate and Efficient Method for Many-Body van der Waals Interactions Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto Physical Review Letters, Vol. 108, Issue 23 https://doi.org/10.1103/PhysRevLett.108.236402	journal	June 2012
Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom Ruzsinszky, Adrienn; Perdew, John P.; Tao, Jianmin Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.233203	journal	December 2012
Physical Adsorption: Theory of van der Waals Interactions between Particles and Clean Surfaces Tao, Jianmin; Rappe, Andrew M. Physical Review Letters, Vol. 112, Issue 10 https://doi.org/10.1103/PhysRevLett.112.106101	journal	March 2014
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Long-Range van der Waals Interaction Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn International Journal of Modern Physics B, Vol. 27, Issue 18 https://doi.org/10.1142/S0217979213300119	journal	July 2013

Cited By (6)

Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures Tao, Jianmin; Perdew, John P.; Tang, Hong The Journal of Chemical Physics, Vol. 148, Issue 7 https://doi.org/10.1063/1.5018572	journal	February 2018
Hexagonal MASnI ₃ exhibiting strong absorption of ultraviolet photons Li, Qiaoqiao; Wan, Wenhui; Ge, Yanfeng Applied Physics Letters, Vol. 114, Issue 10 https://doi.org/10.1063/1.5087649	journal	March 2019
First-principles study of the binding energy between nanostructures and its scaling with system size Tao, Jianmin; Jiao, Yang; Mo, Yuxiang Physical Review B, Vol. 97, Issue 15 https://doi.org/10.1103/physrevb.97.155143	journal	April 2018
Modeling the physisorption of graphene on metals Tao, Jianmin; Tang, Hong; Patra, Abhirup Physical Review B, Vol. 97, Issue 16 https://doi.org/10.1103/physrevb.97.165403	journal	April 2018
Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures Tao, Jianmin; Perdew, John P.; Tang, Hong arXiv https://doi.org/10.48550/arxiv.1802.00975	text	January 2018
Hexagonal MASnI$_3$ exhibiting strong absorption of ultraviolet photons Li, Qiaoqiao; Wan, Wenhui; Ge, Yanfeng arXiv https://doi.org/10.48550/arxiv.1901.00154	text	January 2019

Similar Records

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Journal Article · Wed Jan 20 23:00:00 EST 2016 · Journal of Chemical Physics · OSTI ID:22493652

Tao, Jianmin; Rappe, Andrew M.

Van der Waals coefficients beyond the classical shell model

Journal Article · Tue Jan 13 23:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:22415836

Tao, Jianmin; Fang, Yuan; Hao, Pan; +3 more

Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:22415706

Tao, Jianmin; Yang, Jing; Rappe, Andrew M.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Complex solids
Density functional theory
Electrons Ab initio calculations
Intermolecular forces
Interpolation
Plasmons
Polarizability
Semiconductor device modeling

Title: Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

Citation Formats

References (57)

Cited By (6)

Similar Records

Related Subjects