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COMPUTER PHYSICS COMMUNICATIONS An international journal and program library for computational physics and physical chemistry Co-ordinating Principal Editor and Library Director N. Stanley SCOTT School of Electronics, Electrical Engineering and Computer Science, Queen’s University Belfast, Belfast BT7 1NN, Northern Ireland, UK E-mail: [email protected] Principal Editors Stephan FRITZSCHE Helmholtz-Institut Jena, Fröbelstieg 3 07743 Jena, Germany E-mail: [email protected] David P. LANDAU University of Georgia, Athens, GA 30602-2451, USA E-mail: [email protected] Donald G. TRUHLAR University of Minnesota, 207 Pleasant Street S.E., Minneapolis, MN 55455, USA E-mail: [email protected] David W. WALKER Professor of High Performance Computing Cardiff School of Computer Science and Informatics 5 The Parade, Roath Cardiff, CF24 3AA, UK Tel.: +44 (0)29 20874205 E-mail: [email protected] Zbigniew WĄS Institute of Nuclear Physics, ul. Radzikowskiego 152, 31-342 Kraków, Poland E-mail: [email protected] Honorary Editor: Philip G. BURKE, Queen’s University Belfast Program Librarian Carol PHILLIPS School of Electronics, Electrical Engineering and Computer Science, Queen’s University Belfast, Belfast BT7 1NN, Northern Ireland, UK E-mail: [email protected] Program Library Director Emeritus Philip G. BURKE School of Mathematics and Physics, Queen’s University Belfast, University Road, Belfast, BT7 1NN, UK E-mail: [email protected] Specialist Editors Algebraic Manipulation Edgardo S. CHEB-TERRAB, Waterloo, Ontario, Canada Atomic and Optical Physics Klaus BARTSCHAT, Des Moines, IA, USA Stefan SKUPIN, Jena, Germany Biological and Medical Physics Qiang CUI, Madison, WI 53706, USA B. Montgomery PETTITT, Galveston, TX, USA Jeremy C. SMITH, Oak Ridge, TN, USA Chemical, Molecular, and Materials Physics and Physical Chemistry Roland LINDH, Uppsala, Sweden Aiichiro NAKANO, Los Angeles, CA, USA J. Ilja SIEPMANN, Minneapolis, MN 55455-0431, USA Sean C. SMITH, Oak Ridge, TN, USA Condensed Matter Physics Joan ADLER, Haifa, Israel Duane JOHNSON, Ames, IA, USA Paul R. KENT, Oak Ridge, TN, USA Joao A. PLASCAK, Belo Horizonte, Brazil Sam B. TRICKEY, Gainesville, FL, USA Matthias TROYER, Zürich, Switzerland Bo ZHENG, Hangzhou, China Geophysics, Astronomy, and Astrophysics Hugh M.P. COUCHMAN, Hamilton, ON, Canada HPC, Grid and Novel Computing Gregory PETERSON, Knoxville, TN, USA Nico SANNA, Rome, Italy Mathematical and Numerical Methods M. EHRHARDT, Wuppertal, Germany Andrew HAZEL, Manchester M13 9PL, UK L.Gr. IXARU, Bucharest, Romania Luke OLSON, Urbana, IL 61801, USA Abani PATRA, New York, USA Nuclear Physics Ian J. THOMPSON, Livermore, CA, USA Jacek DOBACZEWSKI, Warsaw, Poland Witold NAZAREWICZ, Knoxville, TN, USA Physics of Elementary Particles and Fields Stefan DITTMAIER, München, Germany Anthony D. KENNEDY, Edinburgh, Scotland, UK Jai SAM KIM, Pohang, South Korea Yoshimasa KURIHARA, Tsukuba, Japan Christian B. LANG, Graz, Austria Jim LINNEMANN, East Lansing, MI, USA Claudio REBBI, Boston, MA, USA Physics of Gases, Plasmas, and Electric Discharges Tim HENDER, Abingdon, Oxfordshire, UK F. JENKO, Garching, Germany Martin O’BRIEN, Abingdon, Oxfordshire, UK C.R. SOVINEC, Madison, WI, USA Polymer Physics Kurt KREMER, Mainz, Germany Aims and Scope Computer Physics Communications publishes research papers and computer program de- scriptions in computational physics and physical chemistry: the focus is on computational methods and techniques rather than results. All contributions are peer reviewed. Special issues are published on an occasional basis; enquiries should be directed to a member of the Editorial Board. Some papers describe computer programs that are deposited in the CPC Program Library which, with over 2,000 programs contributed since 1969, is a ma- jor computational resource for the community. Programs are available at http://cpc.cs.qub. ac.uk and are free to members of institutions with an institutional journal subscrip- tion. Articles cover: computational models and programs in physics and physical chemistry; computational models and programs associated with the design, control and analysis of experiments; numerical methods and algorithms; algebraic computation; the impact of advanced computer architecture and special purpose computers on computing in the physical sciences; and software topics related to the physical sciences. Publication information: Computer Physics Communications (ISSN 0010-4655). For 2013, volume 184 (12 issues) are scheduled for publication. Subscription prices are available upon request from the Publisher or from the Elsevier Customer Service Department nearest you or from this journal’s website (http://www.elsevier.com/locate/cpc). Further information is available on this journal and other Elsevier products through Elsevier’s website (http://www.elsevier.com). Subscriptions are accepted on a prepaid basis only and are entered on a calendar year basis. Issues are sent by standard mail (surface within Europe, air delivery outside Europe). Priority rates are available upon request. Claims for missing issues should be made within six months of the date of dispatch. Orders, claims, and journal enquiries: Please contact the Elsevier Customer Service Department nearest you: St. Louis: Elsevier Customer Service Department, 3251 Riverport Lane, Maryland Heights, MO 63043, USA; phone: (877) 8397126 [toll free within the USA]; (+1) (314) 4478878 [outside the USA]; fax: (+1) (314) 4478077; e-mail: [email protected] Oxford: Elsevier Customer Service Department, The Boulevard, Langford Lane, Kidlington OX5 1GB, UK; phone: (+44) (1865) 843434; fax: (+44) (1865) 843970; e-mail: [email protected] Tokyo: Elsevier, Customer Service Department, 4F Higashi-Azabu, 1-Chome Bldg, 1-9-15 Higashi-Azabu, Minato-ku, Tokyo 106-0044, Japan; phone: (+81) (3) 5561 5037; fax: (+81) (3) 5561 5047; e-mail: [email protected] Singapore: Elsevier, Customer Service Department, 3 Killiney Road, #08-01 Winsland House I, Singapore 239519; phone: (+65) 63490222; fax: (+65) 67331510; e-mail: [email protected] Claims for issues not received should be made within six months of our publication (mailing) date.

Editorial Board

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COMPUTER PHYSICS COMMUNICATIONSAn international journal and program library for computational physics and physical chemistry

Co-ordinating Principal Editor and Library Director

N. Stanley SCOTTSchool of Electronics, Electrical Engineering and Computer Science,Queen’s University Belfast, Belfast BT7 1NN, Northern Ireland, UKE-mail: [email protected]

Principal Editors

Stephan FRITZSCHEHelmholtz-Institut Jena, Fröbelstieg 307743 Jena, GermanyE-mail: [email protected]

David P. LANDAUUniversity of Georgia,Athens, GA 30602-2451, USAE-mail: [email protected]

Donald G. TRUHLARUniversity of Minnesota, 207 Pleasant Street S.E.,Minneapolis, MN 55455, USAE-mail: [email protected]

David W. WALKERProfessor of High Performance ComputingCardiff School of Computer Science and Informatics5 The Parade, Roath Cardiff, CF24 3AA, UKTel.: +44 (0)29 20874205E-mail: [email protected]

ZbigniewWĄSInstitute of Nuclear Physics, ul. Radzikowskiego 152, 31-342 Kraków, PolandE-mail: [email protected]

Honorary Editor: Philip G. BURKE, Queen’s University Belfast

Program LibrarianCarol PHILLIPSSchool of Electronics, Electrical Engineering and Computer Science,Queen’s University Belfast, Belfast BT7 1NN, Northern Ireland, UKE-mail: [email protected]

Program Library Director EmeritusPhilip G. BURKESchool of Mathematics and Physics, Queen’s University Belfast,University Road, Belfast, BT7 1NN, UKE-mail: [email protected]

Specialist Editors

Algebraic ManipulationEdgardo S. CHEB-TERRAB, Waterloo, Ontario, Canada

Atomic and Optical PhysicsKlaus BARTSCHAT, Des Moines, IA, USAStefan SKUPIN, Jena, Germany

Biological and Medical PhysicsQiang CUI, Madison, WI 53706, USAB. Montgomery PETTITT, Galveston, TX, USAJeremy C. SMITH, Oak Ridge, TN, USA

Chemical, Molecular, and Materials Physics andPhysical ChemistryRoland LINDH, Uppsala, SwedenAiichiro NAKANO, Los Angeles, CA, USAJ. Ilja SIEPMANN, Minneapolis, MN 55455-0431, USASean C. SMITH, Oak Ridge, TN, USA

Condensed Matter PhysicsJoan ADLER, Haifa, Israel

Duane JOHNSON, Ames, IA, USAPaul R. KENT, Oak Ridge, TN, USAJoao A. PLASCAK, Belo Horizonte, BrazilSam B. TRICKEY, Gainesville, FL, USAMatthias TROYER, Zürich, SwitzerlandBo ZHENG, Hangzhou, China

Geophysics, Astronomy, and AstrophysicsHugh M.P. COUCHMAN, Hamilton, ON, Canada

HPC, Grid and Novel ComputingGregory PETERSON, Knoxville, TN, USANico SANNA, Rome, Italy

Mathematical and Numerical MethodsM. EHRHARDT, Wuppertal, GermanyAndrew HAZEL, Manchester M13 9PL, UKL.Gr. IXARU, Bucharest, RomaniaLuke OLSON, Urbana, IL 61801, USAAbani PATRA, New York, USA

Nuclear PhysicsIan J. THOMPSON, Livermore, CA, USAJacek DOBACZEWSKI, Warsaw, PolandWitold NAZAREWICZ, Knoxville, TN, USA

Physics of Elementary Particles and FieldsStefan DITTMAIER, München, GermanyAnthony D. KENNEDY, Edinburgh, Scotland, UKJai SAM KIM, Pohang, South KoreaYoshimasa KURIHARA, Tsukuba, JapanChristian B. LANG, Graz, AustriaJim LINNEMANN, East Lansing, MI, USAClaudio REBBI, Boston, MA, USA

Physics of Gases, Plasmas, and Electric DischargesTim HENDER, Abingdon, Oxfordshire, UKF. JENKO, Garching, GermanyMartin O’BRIEN, Abingdon, Oxfordshire, UKC.R. SOVINEC, Madison, WI, USA

Polymer PhysicsKurt KREMER, Mainz, Germany

Aims and ScopeComputer Physics Communications publishes research papers and computer program de-scriptions in computational physics and physical chemistry: the focus is on computationalmethods and techniques rather than results. All contributions are peer reviewed. Specialissues are published on an occasional basis; enquiries should be directed to a member ofthe Editorial Board. Some papers describe computer programs that are deposited in theCPC Program Library which, with over 2,000 programs contributed since 1969, is a ma-jor computational resource for the community. Programs are available at http://cpc.cs.qub.ac.uk and are free to members of institutions with an institutional journal subscrip-tion.

Articles cover:• computational models and programs in physics and physical chemistry;• computational models and programs associated with the design, control and analysisof experiments;

• numerical methods and algorithms;• algebraic computation;• the impact of advanced computer architecture and special purpose computers oncomputing in the physical sciences; and

• software topics related to the physical sciences.

Publication information: Computer Physics Communications (ISSN 0010-4655). For 2013, volume 184 (12 issues) are scheduled for publication. Subscription prices are available uponrequest from the Publisher or from the Elsevier Customer Service Department nearest you or from this journal’s website (http://www.elsevier.com/locate/cpc). Further information isavailable on this journal and other Elsevier products through Elsevier’s website (http://www.elsevier.com). Subscriptions are accepted on a prepaid basis only and are entered on a calendaryear basis. Issues are sent by standard mail (surface within Europe, air delivery outside Europe). Priority rates are available upon request. Claims for missing issues should be made withinsix months of the date of dispatch.

Orders, claims, and journal enquiries: Please contact the Elsevier Customer Service Department nearest you:St. Louis: Elsevier Customer Service Department, 3251 Riverport Lane, Maryland Heights, MO 63043, USA; phone: (877) 8397126 [toll free within the USA]; (+1) (314) 4478878 [outside theUSA]; fax: (+1) (314) 4478077; e-mail: [email protected]: Elsevier Customer Service Department, The Boulevard, Langford Lane, Kidlington OX5 1GB, UK; phone: (+44) (1865) 843434; fax: (+44) (1865) 843970; e-mail:[email protected]: Elsevier, Customer Service Department, 4F Higashi-Azabu, 1-Chome Bldg, 1-9-15 Higashi-Azabu, Minato-ku, Tokyo 106-0044, Japan; phone: (+81) (3) 5561 5037; fax: (+81) (3) 55615047; e-mail: [email protected]: Elsevier, Customer Service Department, 3 Killiney Road, #08-01 Winsland House I, Singapore 239519; phone: (+65) 63490222; fax: (+65) 67331510; e-mail:[email protected]

Claims for issues not received should be made within six months of our publication (mailing) date.