Partition density-functional theory

Peter Elliott; Kieron Burke; Morrel H. Cohen; Adam Wasserman

doi:10.1103/PhysRevA.82.024501

Partition density-functional theory

Peter Elliott, Kieron Burke, Morrel H. Cohen, Adam Wasserman

Chemistry

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

150 Scopus citations

Abstract

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

Original language	English (US)
Article number	024501
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	82
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevA.82.024501
State	Published - Aug 19 2010

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics

Access to Document

10.1103/PhysRevA.82.024501

Cite this

@article{eac6a87739db4fc9ba6005047a2bb314,

title = "Partition density-functional theory",

abstract = "Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.",

author = "Peter Elliott and Kieron Burke and Cohen, \{Morrel H.\} and Adam Wasserman",

year = "2010",

month = aug,

day = "19",

doi = "10.1103/PhysRevA.82.024501",

language = "English (US)",

volume = "82",

journal = "Physical Review A - Atomic, Molecular, and Optical Physics",

issn = "1050-2947",

publisher = "American Physical Society",

number = "2",

}

TY - JOUR

T1 - Partition density-functional theory

AU - Elliott, Peter

AU - Burke, Kieron

AU - Cohen, Morrel H.

AU - Wasserman, Adam

PY - 2010/8/19

Y1 - 2010/8/19

N2 - Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

AB - Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

UR - https://www.scopus.com/pages/publications/77956285769

UR - https://www.scopus.com/inward/citedby.url?scp=77956285769&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.82.024501

DO - 10.1103/PhysRevA.82.024501

M3 - Article

AN - SCOPUS:77956285769

SN - 1050-2947

VL - 82

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 2

M1 - 024501

ER -

Partition density-functional theory

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this