P y SCF: the Python‐based simulations of chemistry framework

• Learning minimal representations of fermionic ground states

  2026 Physical Review Research article Physics and Astronomy Quantum many-body systems Open access

  0

  citations
• Evaluating Ground State Energies of Chemical Systems with Low-Depth Quantum Circuits and High Accuracy

  2025 The Journal of Physical Chemistry A article Computer Science Quantum Computing Algorithms and Architecture Open access

  0

  citations
• The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2

  2025 Journal of Applied Crystallography article Chemistry Crystal structures of chemical compounds Open access

  3

  citations
• Bridging the Gap: A Python-to-Structured Text Compiler with IEC 61131-3 Compliance

  2024 IEEE International Conference on Emerging Technologies and Factory Automation (ETFA) conference-paper Engineering Industrial Automation and Control Systems

  1

  citations
• Benchmarking Adaptive Quantum Circuit Optimization Algorithms for Quantum Chemistry

  2023 IEEE International Conference on Quantum Computing and Engineering (QCE) conference-paper Computer Science Quantum Computing Algorithms and Architecture

  1

  citations
• Multi-center decomposition of molecular densities: A mathematical perspective

  2022 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications

  2021 Physical Review Research article Computer Science Quantum Computing Algorithms and Architecture Open access cited by 1 patent

  38

  citations
• TEQUILA: a platform for rapid development of quantum algorithms

  2021 Quantum Science and Technology article Computer Science Quantum Computing Algorithms and Architecture Open access

  68

  citations
• Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

  2021 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  39

  citations
• TEQUILA: a platform for rapid development of quantum algorithms

  2021 RWTH Publications (RWTH Aachen) article Computer Science Quantum Computing Algorithms and Architecture

  64

  citations
• An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

  2020 Molecular Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  19

  citations

11 results