Molecular Electronic‐Structure Theory

• Learning minimal representations of fermionic ground states

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

  0

  citations
• Beyond Brillouin’s Theorem: On the Importance of Single Excitations in Jastrow-Correlated Wave Functions

  2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  0

  citations
• Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification

  2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  3

  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
• FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions

  2025 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access

  6

  citations
• Coupled Cluster Theory: Toward an Algebraic Geometry Formulation

  2024 SIAM Journal on Applied Algebra and Geometry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  11

  citations
• A hybrid quantum algorithm to detect conical intersections

  2024 Quantum article Computer Science Quantum Computing Algorithms and Architecture Open access

  11

  citations
• Toward Compact Selected Configuration Interaction Wave Functions with Quantum Monte Carlo─A Case Study of C2

  2023 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  7

  citations
• Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

  2022 Journal of Chemical Theory and Computation article Computer Science Quantum Computing Algorithms and Architecture Open access

  42

  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
• Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting

  2021 International Journal of Quantum Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach

  2021 The Journal of Physical Chemistry Letters article Computer Science Quantum Computing Algorithms and Architecture Open access cited by 4 patents

  49

  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
• Post-processing of the planewave approximation of Schrödinger equations. Part I: linear operators

  2020 IMA Journal of Numerical Analysis article Physics and Astronomy Advanced Chemical Physics Studies Open access

  7

  citations
• On the connection between probability density analysis, QTAIM, and VB theory

  2020 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies

  30

  citations

15 results