Werner Barucha-Dobrautz

Postdoc at Chemistry and Biochemistry

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.

Source: chalmers.se
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Showing 11 publications

2024

Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques

Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht et al
Faraday Discussions. Vol. In Press
Journal article
2024

Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method

Werner Barucha-Dobrautz, Igor O. Sokolov, Ke Liao et al
Journal of Chemical Theory and Computation. Vol. 20 (10), p. 4146-4160
Journal article
2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al
Journal of Chemical Theory and Computation. Vol. 19 (20), p. 6933-6991
Journal article
2023

Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry

Phalgun Lolur, Mårten Skogh, Werner Barucha-Dobrautz et al
Journal of Chemical Theory and Computation. Vol. 19 (3), p. 783-789
Journal article
2023

Optimizing Jastrow factors for the transcorrelated method

J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo López Ríos et al
Journal of Chemical Physics. Vol. 158 (22)
Journal article
2023

The electron density: a fidelity witness for quantum computation

Mårten Skogh, Werner Barucha-Dobrautz, Phalgun Lolur et al
Chemical Science. Vol. 15 (6), p. 2257-2265
Journal article
2023

Orders of magnitude increased accuracy for quantum many-body problems on quantum computers via an exact transcorrelated method

Igor O. Sokolov, Werner Barucha-Dobrautz, Hongjun Luo et al
Physical Review Research. Vol. 5 (2)
Journal article
2023

Ferromagnetic domains in the large- U Hubbard model with a few holes: A full configuration interaction quantum Monte Carlo study

Sujun Yun, Werner Barucha-Dobrautz, Hongjun Luo et al
Physical Review B. Vol. 107 (6)
Journal article
2022

Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

Werner Dobrautz, Aron J. Cohen, Ali Alavi et al
Journal of Chemical Physics. Vol. 156 (23)
Journal article
2022

Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems

Werner Dobrautz, Vamshi M. Katukuri, Nikolay A. Bogdanov et al
Physical Review B. Vol. 105 (19)
Journal article

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