Bridging quantum chemistry and solid-state physics

So Hirata

doi:10.1080/00268976.2010.516278

Bridging quantum chemistry and solid-state physics

Research output: Contribution to journal › Article › peer-review

Abstract

This article reviews the developments made primarily by the author in mathematical theories and algorithms for systematic many-body descriptions of correlated electrons and anharmonic lattice vibrations in polymers and molecular crystals. It also documents underlying size-extensive electron-correlation methods and their computerized implementations as well as a few pivotal applications.

Original language	English (US)
Pages (from-to)	3113-3124
Number of pages	12
Journal	Molecular Physics
Volume	108
Issue number	21-23
DOIs	https://doi.org/10.1080/00268976.2010.516278
State	Published - Nov 10 2010
Externally published	Yes

Keywords

anharmonic vibrations
coupled-cluster theory
electron correlation
polymers
symbolic algebra

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

Online availability

10.1080/00268976.2010.516278

Library availability

Discover UIUC Full Text

Cite this

@article{2088fdc4759b48dfba9b16a6a71982a3,

title = "Bridging quantum chemistry and solid-state physics",

abstract = "This article reviews the developments made primarily by the author in mathematical theories and algorithms for systematic many-body descriptions of correlated electrons and anharmonic lattice vibrations in polymers and molecular crystals. It also documents underlying size-extensive electron-correlation methods and their computerized implementations as well as a few pivotal applications.",

keywords = "anharmonic vibrations, coupled-cluster theory, electron correlation, polymers, symbolic algebra",

author = "So Hirata",

note = "Funding Information: Dr Mitsuo Tasumi and Dr Samuel B. Trickey are thanked for a critical reading of the manuscript prior to publication. The author is indebted to many collaborators of the work described in this article, whose names can be found in the bibliography. This work is supported by the US Department of Energy (DE-FG02-04ER15621), the US National Science Foundation (CHE-0844448), and the American Chemical Society Petroleum Research Fund (48440-AC6). S.H. is a Camille Dreyfus Teacher-Scholar.",

year = "2010",

month = nov,

day = "10",

doi = "10.1080/00268976.2010.516278",

language = "English (US)",

volume = "108",

pages = "3113--3124",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "21-23",

}

TY - JOUR

T1 - Bridging quantum chemistry and solid-state physics

AU - Hirata, So

N1 - Funding Information: Dr Mitsuo Tasumi and Dr Samuel B. Trickey are thanked for a critical reading of the manuscript prior to publication. The author is indebted to many collaborators of the work described in this article, whose names can be found in the bibliography. This work is supported by the US Department of Energy (DE-FG02-04ER15621), the US National Science Foundation (CHE-0844448), and the American Chemical Society Petroleum Research Fund (48440-AC6). S.H. is a Camille Dreyfus Teacher-Scholar.

PY - 2010/11/10

Y1 - 2010/11/10

N2 - This article reviews the developments made primarily by the author in mathematical theories and algorithms for systematic many-body descriptions of correlated electrons and anharmonic lattice vibrations in polymers and molecular crystals. It also documents underlying size-extensive electron-correlation methods and their computerized implementations as well as a few pivotal applications.

AB - This article reviews the developments made primarily by the author in mathematical theories and algorithms for systematic many-body descriptions of correlated electrons and anharmonic lattice vibrations in polymers and molecular crystals. It also documents underlying size-extensive electron-correlation methods and their computerized implementations as well as a few pivotal applications.

KW - anharmonic vibrations

KW - coupled-cluster theory

KW - electron correlation

KW - polymers

KW - symbolic algebra

UR - http://www.scopus.com/inward/record.url?scp=78649542167&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78649542167&partnerID=8YFLogxK

U2 - 10.1080/00268976.2010.516278

DO - 10.1080/00268976.2010.516278

M3 - Article

AN - SCOPUS:78649542167

SN - 0026-8976

VL - 108

SP - 3113

EP - 3124

JO - Molecular Physics

JF - Molecular Physics

IS - 21-23

ER -

Bridging quantum chemistry and solid-state physics

Abstract

Keywords

ASJC Scopus subject areas

Online availability

Library availability

Related links

Fingerprint

Cite this