CV
General Information
Full Name | Werner Dobrautz |
Date of Birth | 2nd November 1987 |
Languages | English, German |
werner.dobrautz@gmail.com |
Experience
- Since 2023
Remote Fellow -- Young Investigator Group Preparation Program
Karlsruhe Institute of Technology, Steinbuch Centre for Computing, Karlsruhe, Germany
- Preparation and Mentorship Program for Independent Group Leader Funding Applications
- Since 2022
Marie Skłodowska-Curie Postdoctoral Fellow
Chalmers University of Technology and Wallenberg Centre for Quantum Technology, Gothenburg, Sweden
- Quantum algorithm development to enable accurate and efficient ab initio calculations on current and near-term quantum computers.
- 2021 - 2022
Postdoc
Chalmers University of Technology, Gothenburg and IBM Academic Network
- Development of novel quantum computing algorithms to perform realistic ab initio calculations on near-term quantum computing devices.
- 2019 - 2021
Postdoc
Max Planck Institute for Solid State Research, Stuttgart, Germany
- Development of highly accurate quantum Monte Carlo methods for strongly correlated electron systems. Application to solid-state model Hamiltonians and strongly correlated bio-chemical transition-metal clusters.
- Development of highly optimized massively parallel algorithms for high-performance computing centers.
- Collaboration with industry partners to enable accurate quantum chemical calculations on NISQ quantum computing devices.
Education
- 2019
PhD (Dr.rer.nat.)
Max Planck Institute for Solid State Research and University of Stuttgart, Germany
- In theoretical quantum chemistry (summa cum laude). Supervised by Prof. Ali Alavi.
- Thesis
- 2014
Master of Science (Dipl.-Ing.)
Graz University of Technology, Graz, Austria
- In Technical Physics (with distinction). Focus on Theoretical and Computational Physics.
- Thesis (Supervised by Prof. Wolfgang von der Linden)
Research-related Competences
-
Computational Chemistry Software
- Expert knowledge of quantum Monte Carlo methods, esp. NECI. Well-experienced with PySCF and OpenMolcas.
- Knowledge of Molpro, iTensor, BlockDMRG, CASINO, TensorFlow, ALPS, Triqs and QuantumPackage
Honors, Awards, and Scholarships
- 2022
- Marie Skłodowska-Curie Postdoctoral Fellowship
Academic Service
-
Co-organizer of 'Frontiers of near-term quantum computing workshop' in Gothenburg, Sweden.
-
Reviewer for ACS Omega, Molecular Physics and the International Journal of Quantum Chemistry
Open Source Projects
- Since 2014
'NECI - full configuration interaction quantum Monte Carlo code'
- NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales efficiently to more than 24 000 central processing unit cores.
- Since 2014
'OpenMolcas - a quantum chemistry software package'
- A general-purpose quantum chemistry software package with a focus on a multiconfigurational approach to the electronic structure problem.
- Since 2021
'Qiskit - An open-source SDK for working with quantum computers at the level of pulses, circuits, and algorithms.'
- Qiskit is an open-source quantum computing software development framework for leveraging today's quantum processors in research, education, and business.
Invited Seminars
- 2023
Reducing necessary quantum hardware resources with explicitly correlated methods
- at Algorithmiq Ltd., Helsinki, Finland
- Slides
- 2022
Reducing the computational footprint on quantum hardware by a correlated wavefunction Ansatz
- at Max Planck Institute for Solid State Research, Stuttgart, Germany
- 2021
Reducing the computational footprint on quantum hardware by a correlated wavefunction Ansatz
- at IBM Research Zürich, Rüschlikon, Switzerland
- Slides
- 2020
Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- at Sorbonne Universités, Laboratoire de Chimie Theorique, Paris, France
- Slides
- 2020
Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- at King's College, Department of Physics, London, UK
- Slides
- 2019
Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- at Vienna University of Technology, Department of Physics, Vienna, Austria
- Slides
Conference Talks
- 2023
Invited Talk: QED-C Quantum talent showcase, online
- Towards real chemical accuracy on current quantum hardware through the transcorrelated method
- 2023
Invited Talk: QVEST -- Quo Vadis Electronic Structure Theory, Ringberg Castle, Germany
- Enabling accurate Quantum Chemistry on current and near-term Quantum Hardware with the Transcorrelated Method
- 2023
Invited Talk: Chalmers SmallTalks, Chalmers University, Gothenburg, Sweden
- Chemistry Meets Quantum Computing: A New Era of Simulation and Study
- Slides
- 2023
APS March Meeting, Las Vegas, USA
- Accurate quantum chemistry calculations on near-term quantum computers enabled by the transcorrelated method
- Slides
- 2021
E-MRS Fall Meeting (virtual), Warsaw, Poland
- Spin-pure stochastic CASSCF applied to iron-sulfur clusters
- Slides
- 2021
Quantum Bio-Inorganic Chemistry Society, online
- Spin-pure full configuration interaction Quantum Monte Carlo
- 2021
OpenMolcas Developers' eMeeting, Loughborough, UK (online)
- Spin-pure Stochastic-CASSCF applied to iron-sulfur clusters
- Slides
- 2020
OpenMolcas Developers' eMeeting, Stuttgart, Germany (online)
- Spin-pure Stochastic-CASSCF in OpenMolcas via spin-adapted FCIQMC
- Slides
- 2019
NECI Developers Meeting, Stuttgart, Germany
- Application of the Transcorrelated Approach to the 2-D Hubbard Model
- Slides
- 2018
NECI Developers Meeting, Stuttgart, Germany
- Spin Symmetry and the Graphical Unitary Group Approach
- Slides
- 2017
DPG Spring Meeting, Dresden, Germany
- SU(2) Symmetry in FCIQMC using the Graphical Unitary Group Approach
- Slides
Conference Posters
- 2023
APS March Meeting, Las Vegas, USA
- Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
- 2023
A nano focus on quantum materials, Chalmers University of Technology, Gothenburg, Sweden
- Enabling Accurate Quantum Chemistry Calculations on Near-Term Quantum Devices
- 2022
Science and Technology Day, Chalmers University of Technology, Gothenburg, Sweden
- Enabling Accurate Quantum Chemistry Calculations on Near-Term Quantum Devices
- 2022
Wallenberg Centre for Quantum Technology Review Meeting, Gothenburg, Sweden
- Enabling Accurate Quantum Chemistry Calculations on Near-Term Quantum Devices
- 2019
Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway
- The Transcorrelated Method in the Two-Dimensional repulsive Hubbard Model
- 2019
Congress of the International Society for Theoretical Chemical Physics, Tromsø, Norway
- SU(2) Symmetry in FCIQMC using the Graphical Unitary Group Approach
- 2018
International Congress of Quantum Chemistry, Menton, France
- The Transcorrelated Method in the Two-Dimensional repulsive Hubbard Model
- 2015
DPG Spring meeting, Berlin, Germany
- Efficient Implementation of SU(2) Symmetry using the Unitary Group in FCIQMC
Academic Interests
-
Quantum Chemistry
-
Quantum Computing
-
Quantum Monte Carlo
-
Method development
-
Electronic Structure Theory
-
Quantum Many-body physics
-
Strongly Correlated Electron Systems
-
Computational Solid State Physics
Other Interests
- Hobbies: Reading, Running, Basketball, Meditation, Chess, Coffee, Table Tennis, Hiking, ...