Poul Jørgensen (chemist)

Poul Jørgensen (born 2 March 1944 in Silkeborg, Denmark) is professor of chemistry at the Department of Chemistry, Aarhus University (AU), Denmark and director of the qLEAP Center for Theoretical Chemistry at AU,[1] which was established in April 2012. Jørgensen has made seminal contributions to the field of electronic structure theory. He is also one of the main authors of the DALTON program and a member of the International Academy of Quantum Molecular Science.

Poul Jørgensen
Born (1944-03-02) 2 March 1944
Silkeborg, Denmark
NationalityDanish
Scientific career
FieldsChemistry (Theoretical chemistry)
InstitutionsAarhus University
Doctoral advisorJan Linderberg

Research

Jørgensen's list of peer-reviewed publications contains numerous self-contained articles which, in many cases, have become central sources within the field of electronic structure theory. His areas of research have been diverse and include work on:

  • multi-configurational self-consistent field (MCSCF) methods[2]
  • Lagrangian techniques for molecular property calculations and analytic derivatives[3]
  • time-independent and time-dependent linear and non-linear response function theory[4][5]
  • coupled cluster perturbation theory[6]
  • calculation of magnetic molecular properties using gauge invariant methods[7]
  • showing and explaining the divergence of Møller–Plesset perturbation theory[8]
  • benchmarking the accuracy of electronic structure models[9]
  • basis set extrapolation for accurate calculations of energies[10]
  • linear-scaling coupled cluster algorithms[11]
  • optimization algorithms for Hartree–Fock and Kohn–Sham theory[12]
  • localization of Hartree–Fock orbitals.[13]

Selected published works

Jørgensen has written more than 350 publications in peer-reviewed international journals, in addition to four books (3 co-authored and 1 edited),

  • Helgaker, Trygve; Jørgensen, Poul; Olsen, Jeppe (2000). Molecular Electronic-Structure Theory. West Sussex, England: Wiley & Sons Ltd. ISBN 0471967556.
  • Jørgensen, Poul; Simons, Jack, eds. (1986). Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI series. Dordrecht, Netherlands: D. Reidel Publishing Company. ISBN 9027721769.
  • Jørgensen, Poul; Oddershede, Jens (1982). Problems in Quantum Chemistry. Massachusetts, USA: Addison Wesley. ISBN 0201054868.
  • Jørgensen, Poul; Simons, Jack (1981). Second Quantization Based Methods in Quantum Chemistry. New York, USA: Academic Press. ISBN 0124121969.

He had more than 19,000 citations and a h-index of 68 (according to ISI Web of Knowledge database).

He has also organized the "Sostrup Summer School - Quantum Chemistry and Molecular Properties" alongside Trygve Helgaker and Jeppe Olsen biannually since 1990.

Academic career

Jørgensen's career has been outlined in a Special Issue of Advances in Quantum Chemistry[14]

  • 1972–73 PostDoc with Professor Yngve Öhrn in Florida
  • 1974 PostDoc with Professor Jack Simons in Utah
  • 1974–75 PostDoc with Professor V. McKoy in Pasadena
  • 1976 Associate Professor of Chemistry, Aarhus University
  • 2001 Professor of Chemistry, Aarhus University
  • 2010 Advanced Research Professor of Chemistry, Aarhus University

Directorships
  • 2004–07: Director of "Centre for Theoretical Chemistry", funded by the Danish Natural Science Research Council
  • 2006–11: Director of "The Lundbeck Foundation Centre for Theoretical Chemistry" funded by the Lundbeck Foundation
  • 2012–17: Director of "The qLEAP Centre for Theoretical Chemistry" funded by the European Research Council

Awards
  • Appointed "Knight of the Order of the Dannebrog" by the Queen of Denmark in 2010 for his outstanding contributions to science.
  • Elected member of the International Academy of Quantum Molecular Science (2012).[15]
  • Awards for extraordinary scientific accomplishment by the International Conference of Computation Methods in Science and Engineering (ICCMSE) (2006).[16]
  • Honoured by Thomson Scientific and the Danish Library Association as the most cited author in chemistry in Denmark during the period 1990–2004.[16]
  • Rigmor and Carl Holst-Knudsens Videnskabspris, Aarhus University (1986).[16]

References
  1. "qLEAP Center for Theoretical Chemistry". au.dk. Archived from the original on 2017-07-10. Retrieved 2014-02-28.
  2. Dalgaard, E.; Jørgensen, P. (1978). "Optimization of orbitals for multiconfigurational reference states". J. Chem. Phys. 69 (8): 3833. Bibcode:1978JChPh..69.3833D. doi:10.1063/1.437049.
  3. Helgaker, T.; Jørgensen, P.; Olsen, J. (2000). Molecular Electronic-Structure Theory. West Sussex, England: Wiley & Sons Ltd.
  4. Olsen, J.; Jørgensen, P. (1985). "Linear and non-linear response functions for an exact state and for a MCSCF state". J. Chem. Phys. 82 (7): 3235. Bibcode:1985JChPh..82.3235O. doi:10.1063/1.448223. S2CID 54752543.
  5. Christiansen, O.; Jørgensen, P.; Hättig, C. (1998). "Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy". Int. J. Quantum Chem. 68: 1. doi:10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z.
  6. Koch, H.; Christiansen, O.; Jørgensen, P.; Sanchez de Merás, A. M.; Helgaker, T. (1997). "The CC3 model: An iterative coupled cluster approach including connected triples". J. Chem. Phys. 106 (5): 1808. Bibcode:1997JChPh.106.1808K. doi:10.1063/1.473322. hdl:10550/13038.
  7. Helgaker, T.; Jørgensen, P. (1991). "An electronic Hamiltonian for origin independent calculation of magnetic properties". J. Chem. Phys. 95 (4): 2595. Bibcode:1991JChPh..95.2595H. doi:10.1063/1.460912.
  8. Olsen, J.; Christiansen, O.; Koch, H.; Jørgensen, P. (1996). "Surprising cases of divergent behaviour in Møller–Plesset perturbation theory". J. Chem. Phys. 105 (12): 5082. Bibcode:1996JChPh.105.5082O. doi:10.1063/1.472352.
  9. Helgaker, T.; Gauss, J.; Jørgensen, P.; Olsen, J. (1997). "The prediction of molecular equilibrium structures by the standard electronic wave functions". J. Chem. Phys. 106 (15): 6430. Bibcode:1997JChPh.106.6430H. doi:10.1063/1.473634. S2CID 55789895.
  10. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. (1998). "Basis-set convergence in correlated calculations on Ne, N2, and H2O". Chem. Phys. Lett. 286 (3–4): 243. Bibcode:1998CPL...286..243H. doi:10.1016/S0009-2614(98)00111-0.
  11. Ziolkowski, M.; Jansík, B.; Kjærgaard, T.; Jørgensen, P. (2010). "Linear scaling coupled cluster method with correlation energy based error control". J. Chem. Phys. 133 (1): 014107. Bibcode:2010JChPh.133a4107Z. doi:10.1063/1.3456535. PMID 20614959.
  12. Høst, S.; Olsen, J.; Jansík, B.; Thøgersen, L.; Jørgensen, P.; Helgaker, T. (2008). "The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices". J. Chem. Phys. 129 (12): 124106. Bibcode:2008JChPh.129l4106H. doi:10.1063/1.2974099. PMID 19045005.
  13. Høyvik, I.-M.; Jansík, B.; Jørgensen, P. (2012). "Trust Region Minimization of Orbital Localization Functions". J. Chem. Theory Comput. 8 (9): 3137–46. doi:10.1021/ct300473g. PMID 26605725.
  14. Oddershede, J. (2005). "Poul Jørgensen and His Science". Adv. Quantum Chem. Advances in Quantum Chemistry. 50: xxi. doi:10.1016/S0065-3276(05)50019-4. ISBN 9780120348503.
  15. Lærke Bjerg Gade (2012-07-19). "Professor, Dr. Phil., Poul Jørgensen was elected member of the International Academy of Quantum Molecular Science". Institut for Kemi, Aarhus University. Archived from the original on 2014-03-08. Retrieved 2014-03-01.
  16. "Poul Jørgensen". Department of Chemistry, Aarhus University. 1944-03-02. Retrieved 2014-03-01.
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