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 | 86 | 2023 |
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 | 82 | 2020 |
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 | 74 | 2019 |
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 | 65 | 2019 |
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 | 64 | 2019 |
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 | 45 | 2021 |
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 | 42 | 2020 |
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 | 32 | 2021 |
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 | 30* | 2023 |
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 | 26 | 2018 |
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 | 17 | 2023 |
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 | 17 | 2021 |
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 | 16 | 2022 |
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 | 15 | 2023 |
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 | 12 | 2022 |
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 | 9 | 2020 |
Development of full configuration interaction quantum Monte Carlo methods for strongly correlated electron systems W Dobrautz Max Planck Institute for Solid State Research, University of Stuttgart …, 2019 | 7 | 2019 |
Filatov (Gulak) A Alavi, F Aleotti, F Aquilante, J Autschbach, D Avagliano, A Baiardi, ... M, 0 | 7 | |
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, 2024 | 6* | 2024 |
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 | 6* | 2024 |