Poul Jørgensen (chemist)

Poul Jørgensen
Born (1944-03-02) 2 March 1944
Silkeborg, Denmark
Nationality Danish
Fields Chemistry (Theoretical chemistry)
Institutions Aarhus University
Doctoral advisor Jan Linderberg

Poul Jørgensen (born March 2, 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.

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] and 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),

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]

Directorships

Awards

References

  1. ↑ "qLEAP Center for Theoretical Chemistry". au.dk.
  2. ↑ Dalgaard, E.; Jørgensen, P. (1978). "Optimization of orbitals for multiconfigurational reference states". J. Chem. Phys. 69: 3833. 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: 3235. doi:10.1063/1.448223.
  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: 1808. doi:10.1063/1.473322.
  7. ↑ Helgaker, T.; Jørgensen, P. (1991). "An electronic Hamiltonian for origin independent calculation of magnetic properties". J. Chem. Phys. 95: 2595. 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: 5082. 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: 6430. doi:10.1063/1.473634.
  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: 243. 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: 014107. doi:10.1063/1.3456535.
  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: 124106. doi:10.1063/1.2974099.
  13. ↑ Høyvik, I.-M.; Jansík, B.; Jørgensen, P. (2012). "Trust Region Minimization of Orbital Localization Functions". J. Chem. Theory Comput. 8: 3137. doi:10.1021/ct300473g.
  14. ↑ Oddershede, J. (2005). "Poul Jørgensen and His Science". Adv. Quantum Chem. 50: xxi. doi:10.1016/S0065-3276(05)50019-4.
  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. Retrieved 2014-03-01.
  16. 1 2 3 "Poul Jørgensen". Department of Chemistry, Aarhus University. 1944-03-02. Retrieved 2014-03-01.
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