DOI: 10.1002/qua.24786. Local response dispersion method: A density‐dependent dispersion correction for density functional theory

Local response dispersion method: A density‐dependent dispersion correction for density functional theory

10.1002/qua.24786

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

This review presents theoretical developments and benchmark studies of the local response dispersion (LRD) method. In this scheme, the dispersion correction energy is obtained as the sum of two‐center (atom–atom) and multicenter (atom‐atomic pair and atomic pair‐atomic pair) contributions, which are computed using the electron density and well‐established numerical quadrature. While two‐center interactions are sufficient to reproduce interaction energies at equilibrium geometries, multicenter interactions are important for obtaining the accurate asymptotic behavior. Wide assessments indicate that the LRD method with the long‐range corrected‐B88 exchange and one‐parameter progressive correlation functional is suitable to provide intermolecular interaction energies for various electronic states. In addition, the LRD method reduces errors not only in intermolecular interactions but also in reaction and conformational energies. © 2014 Wiley Periodicals, Inc.

Bibliography

Ikabata, Y., & Nakai, H. (2014). Local response dispersion method: A densityâdependent dispersion correction for density functional theory. International Journal of Quantum Chemistry, 115(5), 309â324. Portico.

Authors 2

Yasuhiro Ikabata (first)
Hiromi Nakai (additional)

References 106 Referenced 14

10.1103/PhysRev.140.A1133
10.1103/PhysRev.136.B864
10.1063/1.454033
10.1016/0009-2614(96)00600-8
10.1017/S0305004100016108
10.1139/p80-159
10.1103/PhysRevLett.55.1665
10.1063/1.1357442
10.1016/S1380-7323(96)80091-4
10.1063/1.1383587
10.1063/1.1564060
10.1063/1.2409292
10.1039/b810189b
10.1039/tf937330008b
10.1007/s00214-007-0310-x
10.1021/ct800246v
10.1021/jz201170d
10.1021/jz201525m
10.1073/pnas.0901093106
10.1063/1.3244209
10.1002/qua.20314
10.1103/PhysRevLett.108.236402
10.1103/PhysRevLett.76.1780
10.1103/PhysRevLett.76.102
10.1080/00268970412331333474
10.1103/PhysRevLett.92.246401
10.1103/PhysRevB.82.081101
10.1088/0953-8984/22/2/022201
10.1103/PhysRevB.89.121103
10.1063/1.3079684
10.1103/PhysRevLett.103.063004
10.1063/1.3398840
10.1063/1.3521275
10.1103/PhysRevLett.103.096102
10.1016/0009-2614(75)80278-8
10.1016/0301-0104(77)85124-0
10.1063/1.434113
10.1063/1.1329889
10.1063/1.1424928
10.1002/jcc.20078
10.1002/jcc.20495
10.1063/1.3382344
10.1063/1.1884601
10.1063/1.2139668
10.1103/PhysRevA.79.042510
10.1103/PhysRevLett.102.073005
10.1063/1.3269802
10.1063/1.3503040
10.1063/1.3545985
10.1063/1.4867195
10.1002/qua.24092
10.1063/1.4754508
10.1093/oso/9780198558842.001.0001 / Theory of Intermolecular Forces by Stone A. J. (1996)
10.1103/PhysRevB.13.2270
10.1063/1.464906
10.1142/9789812830586_0005 / Recent Advances in Density Functional Methods by Casida M. E. (1995)
10.1016/0009-2614(96)00440-X
10.1063/1.477483
10.1016/j.chemphys.2008.02.036
10.1016/j.chemphys.2007.08.005
10.1002/jcc.21781
10.1063/1.3600342
10.1063/1.1508368
10.1002/jcc.540141112
{'journal-title': 'Gaussian 09 Revision A.02', 'year': '2009', 'author': 'Frisch M. J.', 'key': 'e_1_2_6_65_1'} / Gaussian 09 Revision A.02 by Frisch M. J. (2009)
10.1039/B600027D
10.1063/1.3378024
10.1063/1.3173809
10.1063/1.471605
10.1080/00268977000101561
10.1103/PhysRevA.38.3098
10.1063/1.479012
10.1063/1.1476010
10.1021/ct800522r
10.1021/ct4003515
10.1021/ct200484e
10.1016/j.cplett.2012.11.088
10.1021/ct200930x
10.1021/ct300657h
10.1021/ol100082z
10.1007/s00214-011-0997-6
10.1002/jcc.23145
10.1021/ct200602x
10.1002/jcc.23396
10.1007/978-94-009-4746-7_11
10.1063/1.1688752
10.1039/c0cp02984j
10.1103/PhysRevLett.100.146401
10.1039/c003951a
10.1063/1.3021474
10.1021/jp806619z
10.1080/00268976.2010.519729
10.1002/anie.200600448
10.1021/ct100466k
10.1039/b704725h
10.1021/jp903640h
10.1021/ct900489g
10.1021/ct8004479
10.1002/chem.200500465
10.1021/ct900005c
10.1016/j.cplett.2013.01.064
10.1063/1.2790017
10.1021/ct2002946
10.1021/ct200523a
10.1021/ct300647k
10.1016/S1386-1425(98)00259-5

Dates

Type	When
Created	10 years, 11 months ago (Sept. 12, 2014, 1:55 a.m.)
Deposited	1 year, 2 months ago (June 2, 2024, 8:25 a.m.)
Indexed	3 weeks ago (Aug. 7, 2025, 5:01 p.m.)
Issued	10 years, 11 months ago (Sept. 12, 2014)
Published	10 years, 11 months ago (Sept. 12, 2014)
Published Online	10 years, 11 months ago (Sept. 12, 2014)
Published Print	10 years, 5 months ago (March 5, 2015)

Funders 2

Ministry of Education, Culture, Sports, Science, and Technology 10.13039/501100001700 Ministry of Education, Culture, Sports, Science and Technology
Region: Asia
gov (National government)
Labels3
1. Monbu-kagaku-shō
2. 文部科学省
3. MEXT
Awards1
1. ESICB, SPIRE
Japan Science and Technology Agency 10.13039/501100002241
Region: Asia
gov (National government)
Labels7
1. SCIENCE AND TECHNOLOGY AGENCY OF JAPAN
2. 国立研究開発法人科学技術振興機構
3. 国立研究開発法人科学技術振興機構 japan science and technology agency
4. Japan Science and Technology Agency (JST)
5. かがくぎじゅつしんこうきこう
6. 科学技術振興機構
7. JST
Awards1
1. CREST

BibTeX

@article{Ikabata_2014, title={Local response dispersion method: A density‐dependent dispersion correction for density functional theory}, volume={115}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.24786}, DOI={10.1002/qua.24786}, number={5}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Ikabata, Yasuhiro and Nakai, Hiromi}, year={2014}, month=sep, pages={309–324} }

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