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pro vyhledávání: '"Jiang, Tonghuan"'
Autor:
Chen, Yilin, Jiang, Tonghuan, Chen, Haoxiang, Han, Erxun, Alavi, Ali, Yu, Kuang, Wang, En-Ge, Chen, Ji
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full configurat
Externí odkaz:
http://arxiv.org/abs/2302.13730
Graphic characterization and clustering configuration descriptors of determinant space for molecules
Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an unprecedented ac
Externí odkaz:
http://arxiv.org/abs/2209.12570
Full configuration interaction quantum Monte Carlo (FCIQMC) is a state-of-the-art stochastic electronic structure method, providing a methodology to compute FCI-level state energies of molecular systems within a quantum chemical basis. However, espec
Externí odkaz:
http://arxiv.org/abs/2204.13356
Accurate ab initio calculations of 3d transition metal monoxide molecules have attracted extensive attention because of its relevance in physical and chemical science, as well as theoretical challenges in treating strong electron correlation. Meanwhi
Externí odkaz:
http://arxiv.org/abs/2101.09873
Akademický článek
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Akademický článek
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Autor:
Jiang T; School of Physics, Peking University, Beijing100871, P. R. China., Fang W; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian116023, P. R. China.; Department of Chemistry, Fudan University, Shanghai200438, P. R. China., Alavi A; Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569Stuttgart, Germany.; University of Cambridge, Lensfield Road, CambridgeCB2 1EW, United Kingdom., Chen J; School of Physics, Peking University, Beijing100871, P. R. China.; Collaborative Innovation Center of Quantum Matter, Beijing100871, P. R. China.; Interdisciplinary Institute of Light-Element Quantum Materials and Research Center for Light-Element Advanced Materials, Peking University, Beijing100871, P. R. China.; Frontiers Science Center for Nano-Optoelectronics, Peking University, Beijing100871, P. R. China.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Dec 13; Vol. 18 (12), pp. 7233-7242. Date of Electronic Publication: 2022 Nov 03.