Werner Dobrautz

Post Doc, Chemistry and Chemical Engineering, Chemistry and Biochemistry, Martin Rahmn´s group

After a graduate study of physics and a subsequent PhD in theoretical chemistry in the field of wavefunction theory for strongly correlated systems, I am now a postdoctoral researcher at Chalmers University developing quantum computing algorithms to perform realistic ab initio calculations on near-term quantum computing devices. I have strong knowledge of a variety of modern computational physics and chemistry methods and acquired a solid coding expertise as the main developer of a quantum Monte Carlo (QMC) code.

Efficient Formulation of Full Configuration Interaction Quantum Monte Carlo in a Spin Eigenbasis via the Graphical Unitary Group Approach, W. Dobrautz, S. D. Smart, A. Alavi, J. Chem. Phys. 151, 094104

Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonuni- tary similarity transformations, W. Dobrautz, H. Luo, and A. Alavi, Phys. Rev. B 99, 075119

Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters, W. Dobrautz, O Weser, N. Bogdanov, A. Alavi, G. Li Manni, J. Chem. Theory Comput. 17, 9, 5684

Page manager Published: Tue 28 Jun 2022.