175 citations · 1.3k across the 40 of their papers we have counts for
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A quantum informational approach for dissecting chemical reactions
Corinne Duperrouzel, Paweł Tecmer, Katharina Boguslawski +3
We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the ent…
Orbital entanglement in quantum chemistry
Katharina Boguslawski, Paweł Tecmer
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is…
Projected seniority-two orbital optimization of the Antisymmetric Product of one-reference orbital Geminal
Katharina Boguslawski, Paweł Tecmer, Peter A. Limacher +5
We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observa…
Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds
Matthieu Mottet, Pawel Tecmer, Katharina Boguslawski +2
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not…
Efficient description of strongly correlated electrons with mean-field cost
Katharina Boguslawski, Paweł Tecmer, Paul W. Ayers +3
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational…