Transcript "Dutch Revolution" in Quantum Chemistry Professor Evert

The "Dutch Revolution" in Quantum Chemistry
Professor Evert Jan Baerends spearheaded the "Dutch revolution" which helped turning Density
Functional Theory (DFT) into a powerful tool for understanding chemistry.[1]
While DFT was already a mainstream solid state physics tool in the 1970s, it took two decades to
conquer the chemistry community. This is when Baerends started his PhD, combining deep insights in
both chemistry and quantum theory. Pragmatic and efficient numerical approaches were implemented
in the Hartree-Fock-Slater (HFS) program, which later became the Amsterdam Molecule (AMOL) code,
and currently is used widely as the Amsterdam Density Functional (ADF) program.[2]
With input from Groningen and Calgary the program quickly grew in functionality to get insight into
bonding, reactivity and spectroscopic properties of real molecules, initially focusing on inorganic
chemistry, which was out of reach for traditional ab initio methods.
Baerends has been a great inspiration to many students and post-docs, which he supervised with rigor
and passion. Combining a strong inquisitive mind to understand chemistry with a theoretical grasp of –
and a pragmatic implementation in – a computational chemistry code truly was a breakthrough that
had a worldwide impact; not only in theoretical and physical chemistry, but also in inorganic
chemistry, catalysis and various other fields.
Many researchers today enjoy the fruits of Baerends' work and that of his coworkers.
Literature:
1. R. van Leeuwen, J. Neugebauer. Visscher, F. M. Bickelhaupt, "Editorial for PCCP themed issue
"Developments in Density Functional Theory"", Phys. Chem. Chem. Phys. 2016, 18, 2086420867.
2. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G.
Snijders, T. Ziegler, "Chemistry with ADF", J. Comput. Chem. 2001, 22, 931-967
Source: Fedor Goumans (SCM), C. Fonseca Guerra (VUA), P. Gori-Giorgi (VUA), Ferdinand C. Grozema
(TUD), Lucas Visscher (VUA), F. Matthias Bickelhaupt (VUA & RUN)