263 citations · 1.2k across the 27 of their papers we have counts for
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Dissecting the Bond Formation Process of -Metal-Ethene Complexes with Multireference Approaches
Yilin Zhao, Katharina Boguslawski, Paweł Tecmer +4
The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field me…
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…
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Ward Poelmans, Paul W. Ayers +1
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the…
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…
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations
Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck +1
We have implemented the sweep algorithm for the variational optimization of SU(2) x U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and parti…
High-accuracy ab-initio quantum chemistry by means of an SU(2) x U(1) invariant matrix product state Ansatz: the static second hyperpolarizability
Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck +1
We have implemented the single-site density matrix renormalization group algorithm for the variational optimization of SU(2) \times U(1) (spin and particle number) invariant matrix…