A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

Laura Gagliardi; Nicholas C. Handy; Andrew G. Ioannou; Chris Kriton Skylaris; Steven Spencer; Andrew Willetts; Adrian M. Simper

doi:10.1016/S0009-2614(97)01346-8

A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

Laura Gagliardi, Nicholas C. Handy, Andrew G. Ioannou, Chris Kriton Skylaris, Steven Spencer, Andrew Willetts, Adrian M. Simper

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

37 Scopus citations

Abstract

An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.

Original language	English (US)
Pages (from-to)	187-193
Number of pages	7
Journal	Chemical Physics Letters
Volume	283
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(97)01346-8
State	Published - Feb 6 1998
Externally published	Yes

Bibliographical note

Funding Information:
LG would like to thank the European Union for support within the “Human Capital Mobility Program”, contract No. ERBFMRXCT96/0088. MAGIC is jointly owned by BNFL and the University of Cambridge.

Publisher link

10.1016/S0009-2614(97)01346-8

Find It

Find It at U of M Libraries

Cite this

@article{7028f6c1edca4744ad9772944e28c87e,

title = "A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations",

abstract = "An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.",

author = "Laura Gagliardi and Handy, {Nicholas C.} and Ioannou, {Andrew G.} and Skylaris, {Chris Kriton} and Steven Spencer and Andrew Willetts and Simper, {Adrian M.}",

note = "Funding Information: LG would like to thank the European Union for support within the “Human Capital Mobility Program”, contract No. ERBFMRXCT96/0088. MAGIC is jointly owned by BNFL and the University of Cambridge.",

year = "1998",

month = feb,

day = "6",

doi = "10.1016/S0009-2614(97)01346-8",

language = "English (US)",

volume = "283",

pages = "187--193",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

}

TY - JOUR

T1 - A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

AU - Gagliardi, Laura

AU - Handy, Nicholas C.

AU - Ioannou, Andrew G.

AU - Skylaris, Chris Kriton

AU - Spencer, Steven

AU - Willetts, Andrew

AU - Simper, Adrian M.

N1 - Funding Information: LG would like to thank the European Union for support within the “Human Capital Mobility Program”, contract No. ERBFMRXCT96/0088. MAGIC is jointly owned by BNFL and the University of Cambridge.

PY - 1998/2/6

Y1 - 1998/2/6

N2 - An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.

AB - An implementation of the Douglas-Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.

UR - http://www.scopus.com/inward/record.url?scp=0032488697&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032488697&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(97)01346-8

DO - 10.1016/S0009-2614(97)01346-8

M3 - Article

AN - SCOPUS:0032488697

SN - 0009-2614

VL - 283

SP - 187

EP - 193

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this