Следене
Werner Dobrautz
Werner Dobrautz
DRESDEN-concept Research Group Leader at CASUS/HZDR, Görlitz and ScaDS.AI/TU Dresden
Потвърден имейл адрес: hzdr.de - Начална страница
Заглавие
Позовавания
Позовавания
Година
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation 19 (20), 6933–6991, 2023
1522023
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ...
The Journal of chemical physics 153 (3), 2020
962020
Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations
W Dobrautz, H Luo, A Alavi
Physical Review B 99 (7), 075119, 2019
802019
Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
AJ Cohen, H Luo, K Guther, W Dobrautz, DP Tew, A Alavi
The Journal of Chemical Physics 151 (6), 2019
712019
Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
W Dobrautz, SD Smart, A Alavi
The Journal of Chemical Physics 151 (9), 2019
702019
Compression of spin-adapted multiconfigurational wave functions in exchange-coupled polynuclear spin systems
G Li Manni, W Dobrautz, A Alavi
Journal of Chemical Theory and Computation 16 (4), 2202-2215, 2020
502020
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron-Sulfur Clusters
W Dobrautz, O Weser, N Bogdanov, A Alavi, GL Manni
J. Chem. Theory Comput. 17 (9), 5684–5703, 2021
482021
Orders of magnitude increased accuracy for quantum many-body problems on quantum computers via an exact transcorrelated method
IO Sokolov, W Dobrautz, H Luo, A Alavi, I Tavernelli
Physical Review Research 5 (2), 023174, 2023
40*2023
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes
G Li Manni, W Dobrautz, NA Bogdanov, K Guther, A Alavi
The Journal of Physical Chemistry A 125 (22), 4727-4740, 2021
372021
Time propagation and spectroscopy of Fermionic systems using a stochastic technique
K Guther, W Dobrautz, O Gunnarsson, A Alavi
Physical review letters 121 (5), 056401, 2018
272018
Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
P Lolur, M Skogh, W Dobrautz, C Warren, J Biznárová, A Osman, ...
Journal of Chemical Theory and Computation 19 (3), 783–789, 2023
262023
Optimizing Jastrow factors for the transcorrelated method
JP Haupt, SM Hosseini, P López Ríos, W Dobrautz, A Cohen, A Alavi
The Journal of Chemical Physics 158 (22), 2023
202023
Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems
W Dobrautz, VM Katukuri, NA Bogdanov, D Kats, G Li Manni, A Alavi
Physical Review B 105 (19), 195123, 2022
192022
Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo
S Yun, W Dobrautz, H Luo, A Alavi
Phys. Rev. B 104, 235102, 2021
192021
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method
W Dobrautz, IO Sokolov, K Liao, PL Ríos, M Rahm, A Alavi, I Tavernelli
Journal of Chemical Theory and Computation 20 (10), 4146, 2024
17*2024
Performance of a one-parameter correlation factor for transcorrelation: study on a series of second row atomic and molecular systems
W Dobrautz, AJ Cohen, A Alavi, E Giner
The Journal of Chemical Physics 156 (23), 2022
162022
Quantum Chemistry and Dynamics of Excited States
G Li Manni, K Guther, D Ma, W Dobrautz
Chapter 6, 133-203, 2020
122020
Foundation of Multi-Configurational Quantum Chemistry
GL Manni, K Guther, D Ma, W Dobrautz
Quantum Chemistry and Dynamics of Excited States: Methods and Applications, 133, 2020
102020
Optimizing variational quantum algorithms with qBang: Efficiently interweaving metric and momentum to navigate flat energy landscapes
D Fitzek, RS Jonsson, W Dobrautz, C Schäfer
Quantum 8, 1313, 2024
8*2024
Ferromagnetic domains in the large-U Hubbard model with a few holes: A full configuration interaction quantum Monte Carlo study
S Yun, W Dobrautz, H Luo, V Katukuri, N Liebermann, A Alavi
Physical Review B 107, 064405, 2023
72023
Системата не може да изпълни операцията сега. Опитайте отново по-късно.
Статии 1–20