CV
General Information
Full Name | Werner Dobrautz |
Date of Birth | 2nd November 1987 |
Languages | English, German |
werner.dobrautz@gmail.com |
Experience
- since 2024
DRESDEN-concept Research Group Leader -- AI 4 Quantum
Center for Advanced Systems Understanding (CASUS) at HZDR and Center for Scalable Data Analytics and Artificial Intelligence (ScaDS.AI) at TU Dresden
- Research Group Leader to develop Machine Learning and AI approaches for Quantum Simulation and Computing
- 2023-2024
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
- 2022-2024
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)
Teaching
- 2023
NordIQuEst Quantum Autumn School
- Gothenburg, Sweden
- 2023
OsloMet Autumn School on Quantum Computing
- Oslo, Norway
- Variational Hybrid Quantum Algorithms with Applications to Quantum Chemistry Problems
- Slides
- 2022
Winter School in Theoretical Chemistry - Quantum Computers for Chemistry, Helsinki, Finland
- 2022, 2023
Quantum Simulation in From quantum optics toquantum technologies course
- MSc/PhD level course at Chalmers University of Technology, Gothenburg, Sweden
- Slides
- 2013, 2014
Advanced Computational Physics
- 2nd year MSc. Physics course at TU Graz, Austria
- 2013
Advanced Quantum Mechanics
- 1st year MSc. Physics course at TU Graz, Austria
- 2013
Theoretical Electrodynamics
- 3rd year BSc. Physics course at TU Graz, Austria
- 2012, 2013
Quantum Mechanics
- 2nd year BSc. Physics course at TU Graz, Austria
Research-related Competences
-
Computational Chemistry/Physics 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
-
Quantum Computing Software
- Expert knowledge of quantum algorithms development
- Expert knowledge of Qiskit and well-experienced with PennyLane, Cirq and OpenFermion
-
Programming Languages
- Expert knowledge of Fortran and Python.
- Well-experienced with parallelization in an HPC setting with OpenMP and MPI.
- Knowledge of C++
-
Software Development
- Expert knowledge of Git and experienced with CI/CD workflows.
Honors, Awards, and Scholarships
- 2022
- Marie Skłodowska-Curie Postdoctoral Fellowship (223k EUR)
- 2024
- Vinnova -- Attract, integrate and retain international excellence (44k EUR)
Academic Service
-
Co-organizer of 'Frontiers of near-term quantum computing workshop' in Gothenburg, Sweden.
-
Reviewer for ACS Omega, Molecular Physics, Physical Chemistry Chemical Physics, The Journal of Physical Chemistry, Quantum, The Journal of Chemical Physics, npj Quantum Information, Physical Review A, ACS Physical Chemistry Au, PRX Quantum, Physical Review Research, The Journal of Chemical Theory and Computation and The International Journal of Quantum Chemistry
-
Committee member of the Quantum Computing paper track of the ISC High Performance 2024
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
- 2024
Fraunhofer IAO -- QuantumBW Colloquium, Stuttgart, Germany
- Quantum Computing Meets Quantum Chemistry: A Potential New Era of Simulation and Study
- Slides
- 2023
Algorithmiq Ltd., Helsinki, Finland
- Reducing necessary quantum hardware resources with explicitly correlated methods
- Slides
- 2022
Max Planck Institute for Solid State Research, Stuttgart, Germany
- Reducing the computational footprint on quantum hardware by a correlated wavefunction Ansatz
- 2021
IBM Research Zürich, Rüschlikon, Switzerland
- Reducing the computational footprint on quantum hardware by a correlated wavefunction Ansatz
- Slides
- 2020
Sorbonne Universités, Laboratoire de Chimie Theorique, Paris, France
- Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- Slides
- 2020
King's College, Department of Physics, London, UK
- Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- Slides
- 2019
Vienna University of Technology, Department of Physics, Vienna, Austria
- Non-unitary similarity transformation of the electronic Schrödinger equation via Gutzwiller and Jastrow factorization
- Slides
Conference Talks
- 2024
Faraday Discussions on Correlated electronic structure, London
- Reducing Quantum Circuit Depth for Noise-Resilient Quantum Chemistry using the Transcorrelated Method and Adaptive Ansätze
- Slides
- 2023
Invited Talk: QED-C Quantum talent showcase, online
- Towards real chemical accuracy on current quantum hardware through the transcorrelated method
- Slides
- 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
- Slides
- 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/Physics, Electronic Structure Theory Strongly Correlated Electron Systems
-
Quantum Many-body physics, Computational Solid State Physics
-
Quantum Computing, Quantum Monte Carlo, Method development
-
Neural Quantum States, AI 4 Quantum, Machine Learning for the Natural Sciences
Other Interests
- Hobbies: Reading, Running, Basketball, Meditation, Chess, Coffee, Table Tennis, Hiking, ...