Katharina Boguslawski
Nicolaus Copernicus University in Toruń
73 Papers
437 Citations
Katharina Boguslawski is an academic researcher from Nicolaus Copernicus University in Toruń. The author has contributed to research in topics: Coupled cluster & Quantum entanglement. The author has an hindex of 23, co-authored 58 publications. Previous affiliations of Katharina Boguslawski include McMaster University & École Polytechnique Fédérale de Lausanne.
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Papers
Accurate ab initio spin densities
TL;DR: The explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals.
Orbital entanglement in quantum chemistry
TL;DR: The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed in this paper, where the authors present a method to calculate orbital entangles from correlated wavefunctions in terms of reduced nparticle density matrices.
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Accurate ab Initio Spin Densities
TL;DR: In this paper, the spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the density matrix renormalization group (DMRG) algorithm.
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Orbital entanglement in quantum chemistry
TL;DR: In this paper, the basic concepts of orbital entanglement and its application to chemistry are briefly reviewed, and the calculation of orbital Entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal.
Katharina Boguslawski,Paweł Tecmer,Peter A. Limacher,Paul A. Johnson,Paul W. Ayers,Patrick Bultinck,Stijn De Baerdemacker,Dimitri Van Neck +7 more
TL;DR: Bytautas et al. as mentioned in this paper presented a non-variational orbital optimization scheme for the antisymmetric product of one-reference orbital geminal wave function, motivated by the observation that an orbital-optimized seniority-zero configuration interaction (CI) expansion yields similar results to an orbitaloptimised seniority zero-plus-two CI expansion.
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