Bjorn O. Roos

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Björn Olof Roos (born June 28, 1937 in Malmö , † February 22, 2010 in Lund ) was a Swedish theoretical chemist.

Roos studied physics at Stockholm University and received his doctorate in 1968 from Inga Fischer-Hjalmars with a dissertation on theoretical quantum chemistry (extension of Fischer-Hjalmars developed semi-empirical methods to transition metal compounds). As a post-doctoral student he was at the Almaden research center of IBM in San José with Enrico Clementi , where he dealt with ab initio calculations (SCF methods according to Clemens CJ Roothaan and Bagus). After returning to Stockholm, he continued to research it with his own group and used HF programs from IBM (IBMOL), which he further developed. In 1972 he and his group achieved a breakthrough with the development of a variant of Configuration Interaction (Direct Configuration Interaction, DCI). It enabled the treatment of considerably larger (factor 10) configuration spaces.

From 1977 he was a professor at Lund University, where he headed the theoretical chemistry department from 1983. There he developed the CASSCF method ( Complete Active Space Self Consistent Field ). The basic idea for this had been around for a long time (Bowen Liu), but it was impractical until Roos developed his Super-CI method with MCSCF (Multi-configurational self-consistent field).

In 1986 he was instrumental in founding the Center for Scientific Computing in Lund (LUNARC). His group also developed the MOLCAS software package including the CASPT2 method ( CI - energy in second order perturbation theory with CASSCF wave functions).

In 1989 he founded the European Summer School in Quantum Chemistry (ESQC). In 1991 he became a member of the International Academy of Quantum Molecular Science .

In 1977 Roos received the Norblad Ekstrand Medal and in 1997 the Bror Holmberg Medal of the Swedish Chemical Society . In 2010 he received the American Chemical Society Award in Theoretical Chemistry . From 1992 to 2000 he was on the Nobel Committee for Chemistry.

literature

  • Per Siegbahn, Roland Lindh: Björn O. Roos: 1937–2010. Mentor, colleague, innovator, Int. J. Quantum Chemistry, Vol. 111, 2011, p. 3256, online

Web links

Individual evidence

  1. ^ Hartree-Fock methods, self consistent field
  2. ↑ CASPT2 at MOLCAS
  3. ↑ Lista mottagare. Svenska Kemisamfundet, accessed on September 7, 2019 .
personal data
SURNAME Roos, Bjorn O.
ALTERNATIVE NAMES Roos, Björn Olof (full name)
BRIEF DESCRIPTION Swedish theoretical chemist
DATE OF BIRTH June 28, 1937
PLACE OF BIRTH Malmo
DATE OF DEATH February 22, 2010
Place of death Lund