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Werner Dobrautz
Researcher at Max Planck Society
Publications - 22
Citations - 433
Werner Dobrautz is an academic researcher from Max Planck Society. The author has contributed to research in topics: Quantum Monte Carlo & Full configuration interaction. The author has an hindex of 8, co-authored 12 publications receiving 215 citations.
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Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations
TL;DR: In this article, the authors used the Gutzwiller correlator to study the two-dimensional Hubbard model with repulsive interactions near half filling in the intermediate interaction strength regime (U/t=4) and showed that the similarity-transformed Hamiltonian has extremely compact right eigenvectors, which can be sampled to high accuracy using the FCIQMC method and its initiator approximation.
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NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods.
Kai Guther,Robert J. Anderson,Nick S. Blunt,Nikolay A. Bogdanov,Deidre Cleland,Nike Dattani,Werner Dobrautz,Khaldoon Ghanem,Péter Jeszenszki,Niklas Liebermann,Giovanni Li Manni,Alexander Y. Lozovoi,Hongjun Luo,Dongxia Ma,Florian Merz,Catherine Overy,Markus Rampp,Pradipta Kumar Samanta,Lauretta R. Schwarz,Lauretta R. Schwarz,James J. Shepherd,Simon D. Smart,Eugenio Vitale,Oskar Weser,George H. Booth,Ali Alavi,Ali Alavi +26 more
TL;DR: The core functionalities of NECI are described, including the capabilities to calculate ground and excited state energies, properties via the one- and two-body reduced density matrices, as well as spectral and Green's functions for ab initio and model systems.
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Similarity transformation of the electronic Schr\"odinger equation via Jastrow factorisation
TL;DR: In this paper, a similarity-transformed effective Hamiltonian is derived, which is non-Hermitian and contains three-body interactions, which can be solved projectively using a stochastic configuration-interaction formalism.
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Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach.
TL;DR: In this article, a spin-adapted formulation of the FCIQMC algorithm, based on the Graphical Unitary Group Approach (GUGA), is proposed, which enables the exploitation of SU(2) symmetry within this stochastic framework.
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Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
TL;DR: In this paper, a similarity-transformed effective Hamiltonian is derived, which is non-Hermitian and contains three-body interactions, which can be solved projectively using a stochastic configuration-interaction formalism.