메뉴 건너뛰기




Volumn 395, Issue 1, 2012, Pages 2-15

Invited review: Relativistic wave-function based electron correlation methods

Author keywords

Electron correlation; Relativistic electronic structure theory; Wave function theory

Indexed keywords


EID: 84857062304     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.06.032     Document Type: Conference Paper
Times cited : (103)

References (214)
  • 2
    • 85023134603 scopus 로고    scopus 로고
    • Relativistic Self-Consistent Fields
    • P. Schwerdtfeger, Fundamentals Elsevier Amsterdam (Chapter 2)
    • I.P. Grant, and H.M. Quiney Relativistic Self-Consistent Fields P. Schwerdtfeger, Relativistic Electronic Structure Theory Fundamentals vol. 1 2002 Elsevier Amsterdam 107 (Chapter 2)
    • (2002) Relativistic Electronic Structure Theory , vol.1 , pp. 107
    • Grant, I.P.1    Quiney, H.M.2
  • 6
    • 84857044708 scopus 로고    scopus 로고
    • Coupled Clusters and Quantum Electrodynamics
    • P. Čársky, J. Paldus, J. Pittner, Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 13)
    • I. Lindgren, S. Salomonson, and D. Hedendahl Coupled Clusters and Quantum Electrodynamics P. Čársky, J. Paldus, J. Pittner, Recent Progress in Coupled Cluster Methods vol. 11 2010 Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 13)
    • (2010) Recent Progress in Coupled Cluster Methods , vol.11
    • Lindgren, I.1    Salomonson, S.2    Hedendahl, D.3
  • 7
    • 74549187742 scopus 로고    scopus 로고
    • Relativistic Four-Component Multireference Coupled Clusters Methods: Towards a Covariant Approach
    • P. Čársky, J. Paldus, J. Pittner, Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 5)
    • E. Eliav, and U. Kaldor Relativistic Four-Component Multireference Coupled Clusters Methods: Towards a Covariant Approach P. Čársky, J. Paldus, J. Pittner, Recent Progress in Coupled Cluster Methods vol. 11 2010 Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 5)
    • (2010) Recent Progress in Coupled Cluster Methods , vol.11
    • Eliav, E.1    Kaldor, U.2
  • 8
    • 77951531543 scopus 로고    scopus 로고
    • Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems
    • P. Schwerdtfeger, Applications Elsevier Amsterdam (Chapter 3)
    • W.R. Johnson, K.T. Cheng, and M.H. Chen Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems P. Schwerdtfeger, Relativistic Electronic Structure Theory Applications vol. 2 2002 Elsevier Amsterdam 120 (Chapter 3)
    • (2002) Relativistic Electronic Structure Theory , vol.2 , pp. 120
    • Johnson, W.R.1    Cheng, K.T.2    Chen, M.H.3
  • 25
    • 1542776298 scopus 로고    scopus 로고
    • Basis sets for relativistic calculations
    • P. Schwerdtfeger, Fundamentals Elsevier Amsterdam (Chapter 5)
    • K. Fægri, and K.G. Dyall Basis sets for relativistic calculations P. Schwerdtfeger, Relativistic Electronic Structure Theory Fundamentals vol. 1 2002 Elsevier Amsterdam age 259 (Chapter 5)
    • (2002) Relativistic Electronic Structure Theory , vol.1 , pp. 259
    • Fægri, K.1    Dyall, K.G.2
  • 30
    • 84877305623 scopus 로고    scopus 로고
    • Post Dirac-Hartree-Fock methods - Electron Correlation
    • P. Schwerdtfeger, Fundamentals Elsevier Amsterdam (Chapter 6)
    • L. Visscher Post Dirac-Hartree-Fock methods - Electron Correlation P. Schwerdtfeger, Relativistic Electronic Structure Theory Fundamentals vol. 1 2002 Elsevier Amsterdam 291 (Chapter 6)
    • (2002) Relativistic Electronic Structure Theory , vol.1 , pp. 291
    • Visscher, L.1
  • 32
  • 33
    • 85073169453 scopus 로고    scopus 로고
    • Two-Component Relativistic Theories
    • M. Barysz, Y. Ishikawa, Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 4)
    • M. Barysz Two-Component Relativistic Theories M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 4)
    • (2010) Relativistic Methods for Chemists , vol.10
    • Barysz, M.1
  • 43
    • 80051678444 scopus 로고    scopus 로고
    • M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 10)
    • T. Fleig M. Barysz, Y. Ishikawa, Relativistic String-Based Electron Correlation Methods Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 10)
    • (2010) Relativistic String-Based Electron Correlation Methods , vol.10
    • Fleig, T.1
  • 47
    • 84857036852 scopus 로고    scopus 로고
    • The Dirac Operator
    • P. Schwerdtfeger, Fundamentals Elsevier Amsterdam (Chapter 2)
    • B. Thaller The Dirac Operator P. Schwerdtfeger, Relativistic Electronic Structure Theory Fundamentals vol. 1 2002 Elsevier Amsterdam 23 (Chapter 2)
    • (2002) Relativistic Electronic Structure Theory , vol.1 , pp. 23
    • Thaller, B.1
  • 49
    • 85073202197 scopus 로고    scopus 로고
    • P. Čársky, J. Paldus, J. Pittner, Recent Progress in Coupled Cluster Methods Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 21)
    • H.-J. Werner, T.B. Adler, G. Knizia, and F.R. Manby P. Čársky, J. Paldus, J. Pittner, Efficient Explicitly Correlated Coupled Cluster Approximations Recent Progress in Coupled Cluster Methods vol. 11 2010 Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 21)
    • (2010) Efficient Explicitly Correlated Coupled Cluster Approximations , vol.11
    • Werner, H.-J.1    Adler, T.B.2    Knizia, G.3    Manby, F.R.4
  • 50
    • 84857053355 scopus 로고    scopus 로고
    • P. Čársky, J. Paldus, J. Pittner, Recent Progress in Coupled Cluster Methods Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 20)
    • D.P. Tew, C. Hättig, R.A. Bachorz, and W. Klopper P. Čársky, J. Paldus, J. Pittner, Explicitly Correlated Coupled-Cluster Theory Recent Progress in Coupled Cluster Methods vol. 11 2010 Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 20)
    • (2010) Explicitly Correlated Coupled-Cluster Theory , vol.11
    • Tew, D.P.1    Hättig, C.2    Bachorz, R.A.3    Klopper, W.4
  • 53
    • 84857036581 scopus 로고    scopus 로고
    • P. Čársky, J. Paldus, J. Pittner, Recent Progress in Coupled Cluster Methods Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 17)
    • J. Paldus, J. Pittner, and P. Čársky P. Čársky, J. Paldus, J. Pittner, Multireference Coupled Cluster Methods: Recent Developments Recent Progress in Coupled Cluster Methods vol. 11 2010 Springer Heidelberg, Germany 978-90-481-2884-6 (Chapter 17)
    • (2010) Multireference Coupled Cluster Methods: Recent Developments , vol.11
    • Paldus, J.1    Pittner, J.2    Čársky, P.3
  • 59
    • 79960366272 scopus 로고    scopus 로고
    • M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists Springer Heidelberg Germany 978-1-4020-9974-8 (Chapter 5)
    • C. van Wüllen M. Barysz, Y. Ishikawa, Relativistic Density Functional Theory Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg Germany 978-1-4020-9974-8 (Chapter 5)
    • (2010) Relativistic Density Functional Theory , vol.10
    • Van Wüllen, C.1
  • 60
    • 79960344429 scopus 로고    scopus 로고
    • M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 7)
    • E. Eliav, and U. Kaldor M. Barysz, Y. Ishikawa, Four-Component Electronic Structure Methods Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 7)
    • (2010) Four-Component Electronic Structure Methods , vol.10
    • Eliav, E.1    Kaldor, U.2
  • 75
    • 58449105034 scopus 로고    scopus 로고
    • Release DIRAC08
    • DIRAC, a relativistic ab initio electronic structure program, Release DIRAC08 (2008), written by L. Visscher, H.J.Aa. Jensen, T. Saue, with new contributions from R. Bast, S. Dubillard, K.G. Dyall, U. Ekström, E. Eliav, T. Fleig, A.S.P. Gomes, T.U. Helgaker, J. Henriksson, M. Iliaš, Ch. R. Jacob, S. Knecht, P. Norman, J. Olsen, M. Pernpointner, K. Ruud, P. Sałek, J. Sikkema. .
    • (2008) DIRAC, A Relativistic Ab Initio Electronic Structure Program
    • L. Visscher1
  • 76
    • 0003402458 scopus 로고    scopus 로고
    • Release DIRAC10
    • DIRAC, a relativistic ab initio electronic structure program, Release DIRAC10 (2010), written by T. Saue, L. Visscher, H.J.Aa. Jensen, with new contributions from R. Bast, K.G. Dyall, U. Ekstrøm, E. Eliav, T. Enevoldsen, T. Fleig, A.S.P. Gomes, J. Henriksson, M. Iliaš, Ch.R. Jacob, S. Knecht, H.S. Nataraj, P. Norman, J. Olsen, M. Pernpointner, K. Ruud, B. Schimmelpfennig, J. Sikkema, A. Thorvaldsen, J. Thyssen, S. Villaume, S. Yamamoto.
    • (2010) DIRAC, A Relativistic Ab Initio Electronic Structure Program
    • T. Saue1
  • 87
    • 84857036575 scopus 로고    scopus 로고
    • MRCC, a string-based quantum-chemical program suite written by M. Kállay
    • MRCC, a string-based quantum-chemical program suite written by M. Kállay. .
  • 96
    • 84857036580 scopus 로고    scopus 로고
    • Tel Aviv, private communication
    • Ephraim Eliav, Tel Aviv, private communication.
    • Eliav, E.1
  • 101
    • 84857050509 scopus 로고    scopus 로고
    • P.J.C. Aerts, O. Visser, L. Visscher, H. Merenga, W.A. de Jong, W.C. Nieuwpoort, MOLFDIR, University of Groningen, The Netherlands
    • P.J.C. Aerts, O. Visser, L. Visscher, H. Merenga, W.A. de Jong, W.C. Nieuwpoort, MOLFDIR, University of Groningen, The Netherlands.
  • 102
    • 0028447007 scopus 로고
    • MOLFDIR, A relativistic Dirac-Fock-CI program package developed at the University of Groningen
    • L. Visscher, O. Visser, P.J.C. Aerts, H. Merenga, and W.C. Nieuwpoort MOLFDIR, A relativistic Dirac-Fock-CI program package developed at the University of Groningen Comput. Phys. Commun 81 120 1994
    • (1994) Comput. Phys. Commun , vol.81 , Issue.120
    • Visscher, L.1    Visser, O.2    Aerts, P.J.C.3    Merenga, H.4    Nieuwpoort, W.C.5
  • 105
    • 84857050181 scopus 로고    scopus 로고
    • Progress with BERTHA: A relativistic atomic and molecular structure package
    • J.-P. Julien, Springer The Netherlands
    • I. Grant, and H.M. Quiney Progress with BERTHA: a relativistic atomic and molecular structure package J.-P. Julien, Recent Advances in the Theory of Chemical and Physical Systems 2006 Springer The Netherlands 199
    • (2006) Recent Advances in the Theory of Chemical and Physical Systems , pp. 199
    • Grant, I.1    Quiney, H.M.2
  • 108
    • 84946032196 scopus 로고    scopus 로고
    • M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 3)
    • J. Styszyński M. Barysz, Y. Ishikawa, Why do we need relativistic computational methods? Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 3)
    • (2010) Why Do We Need Relativistic Computational Methods? , vol.10
    • Styszyński, J.1
  • 128
    • 84857036579 scopus 로고    scopus 로고
    • DREAMS is a Dirac-based relativistic electronic atomic and molecular structure program suite consisting of a version of MOLECULE, a vectorized integral program developed by J. Almlöf, P.R. Taylor, adapted by P.R. Taylor, K. Fægri Jr., and a Dirac-Hartree-Fock and MP2 program developed by K.G. dyall
    • DREAMS is a Dirac-based relativistic electronic atomic and molecular structure program suite consisting of a version of MOLECULE, a vectorized integral program developed by J. Almlöf, P.R. Taylor, adapted by P.R. Taylor, K. Fægri Jr., and a Dirac-Hartree-Fock and MP2 program developed by K.G. dyall.
  • 143
    • 84857036577 scopus 로고    scopus 로고
    • Odense, Private communication
    • S. Knecht, Odense, Private communication.
    • Knecht, S.1
  • 144
    • 84857050508 scopus 로고    scopus 로고
    • Wave Function Based Relativistic Multi-Reference Electron Correlation Methods
    • Habilitationsschrift, Mathematisch-Naturwissenschaftliche Fakultät, Universität Düsseldorf
    • Timo Fleig, Wave Function Based Relativistic Multi-Reference Electron Correlation Methods. Development and Application to Atomic and Molecular Properties. Habilitationsschrift, Mathematisch-Naturwissenschaftliche Fakultät, Universität Düsseldorf, 2006.
    • (2006) Development and Application to Atomic and Molecular Properties
    • Fleig, T.1
  • 155
    • 85073152210 scopus 로고    scopus 로고
    • Relativistic Pseudopotentials
    • M. Barysz, Y. Ishikawa, Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 6)
    • X. Cao, and M. Dolg Relativistic Pseudopotentials M. Barysz, Y. Ishikawa, Relativistic Methods for Chemists vol. 10 2010 Springer Heidelberg, Germany 978-1-4020-9974-8 (Chapter 6)
    • (2010) Relativistic Methods for Chemists , vol.10
    • Cao, X.1    Dolg, M.2
  • 179
    • 84857042720 scopus 로고    scopus 로고
    • molpro version 2006.1, a package of ab initio programs
    • H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Ecker, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Mayer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, molpro version 2006.1, a package of ab initio programs, 2006. .
    • (2006)
    • H. -J. Werner1
  • 191
    • 0003498752 scopus 로고    scopus 로고
    • release 5.9.1
    • H. Lischka, R. Shepard, I. Shavitt, R.M. Pitzer, M. Dallos, T. Müller, P.G. Szalay, F.B. Brown, R. Ahlrichs, H.J. Böhm, A. Chang, D.C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M.J.M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E.A. Stahlberg, J.-G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D.R. Yarkony, S.R. Brozell, E.V. Beck, J.-P. Blaudeau, COLUMBUS, An ab initio electronic structure program, release 5.9.1, 2006. .
    • (2006) COLUMBUS, An Ab Initio Electronic Structure Program
    • H. Lischka1
  • 208
    • 84857042719 scopus 로고    scopus 로고
    • Calculation of zero-field splitting parameters using wave-function based theory: The chalcogen diatomic series
    • submitted for publication
    • J.-B. Rota, S. Knecht, T. Fleig, D. Ganyushin, T. Saue, F. Neese, H. Bolvin, Calculation of zero-field splitting parameters using wave-function based theory: the chalcogen diatomic series, J. Chem. Phys, submitted for publication.
    • J. Chem. Phys
    • Rota, J.-B.1    Knecht, S.2    Fleig, T.3    Ganyushin, D.4    Saue, T.5    Neese, F.6    Bolvin, H.7
  • 209
    • 0038791255 scopus 로고    scopus 로고
    • Constants of Diatomic Molecules
    • (data prepared by J.W. Gallagher and R.D. Johnson, III) P.J. Linstrom, W.G. Mallard (Eds.), National Institute of Standards and Technology, Gaithersburg MD, 20899. (retrieved December 10.12.08)
    • K.P. Huber, G. Herzberg, Constants of Diatomic Molecules (data prepared by J.W. Gallagher and R.D. Johnson, III), in: NIST Chemistry WebBook, NIST Standard Reference Database Number 69, P.J. Linstrom, W.G. Mallard (Eds.), National Institute of Standards and Technology, Gaithersburg MD, 20899. http://webbook.nist.gov (retrieved December 10.12.08).
    • NIST Chemistry WebBook, NIST Standard Reference Database Number 69
    • Huber, K.P.1    Herzberg, G.2
  • 210
    • 33846888183 scopus 로고    scopus 로고
    • version 69 National Institute of Standards and Technology, Gaithersburg, MD (retrieved 16.05.11)
    • NIST Chemistry WebBook (version 69, 2005), National Institute of Standards and Technology, Gaithersburg, MD (retrieved 16.05.11).
    • (2005) NIST Chemistry WebBook


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.