Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Klaas Gunst"'
Autor:
Nicholas C. Rubin, Klaas Gunst, Alec White, Leon Freitag, Kyle Throssell, Garnet Kin-Lic Chan, Ryan Babbush, Toru Shiozaki
Publikováno v:
Quantum, Vol 5, p 568 (2021)
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical, materials, and condensed-matter systems. The library is fully integrat
Externí odkaz:
https://doaj.org/article/3467d31f62f8456b803d8bd9b8c375b6
Publikováno v:
Journal of Chemical Theory and Computation. 18:749-762
We explore various ways to group orbitals into clusters in a matrix product state (MPS). We explain how a generic cluster MPS can often lead to an increase in computational cost and instead propose a special cluster structure, involving only the firs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e2870b39d12665b095d6730ecd3b48c
https://doi.org/10.1021/acs.jctc.1c00957
https://doi.org/10.1021/acs.jctc.1c00957
Publikováno v:
SciPost Chemistry. 1
We employ tensor network methods for the study of the seniority quantum number - defined as the number of unpaired electrons in a many-body wave function - in molecular systems. Seniority-zero methods recently emerged as promising candidates to treat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f516eab11918dfdd039c3eadf4c2816
https://doi.org/10.21468/scipostchem.1.1.001
https://doi.org/10.21468/scipostchem.1.1.001
Publikováno v:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
We extend the three-legged tree tensor network state (T3NS) [J. Chem. Theory Comput. 2018, 14, 2026-2033] by including spin and the real abelian point group symmetries. T3NS intersperses physical tensors with branching tensors. Physical tensors have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09f010825cf37f124f95b92c9d876c01
http://arxiv.org/abs/1901.08926
http://arxiv.org/abs/1901.08926
Autor:
Klaas Gunst, Patrick Bultinck, Paul W. Ayers, Dimitri Van Neck, Stijn De Baerdemacker, Caitlin Lanssens
Publikováno v:
JOURNAL OF CHEMICAL PHYSICS
In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr\"odinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based on response
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5069dc76886dc0026de27511875abcfc
https://pubmed.ncbi.nlm.nih.gov/29495792
https://pubmed.ncbi.nlm.nih.gov/29495792
Publikováno v:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
We present a new variational tree tensor network state (TTNS) ansatz, the three-legged tree tensor network state (T3NS). Physical tensors are interspersed with branching tensors. Physical tensors have one physical index and at most two virtual indice
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1febcc788f2571a6a48a6b7bd73cf6ba
http://arxiv.org/abs/1801.09998
http://arxiv.org/abs/1801.09998
Publikováno v:
PHYSICAL REVIEW B
Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for the study of spin systems such as the antiferromagnetic $J_1 - J_2$ mode
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9d7d883050618519dff18cb0a92e7e6
https://hdl.handle.net/1854/LU-8532327
https://hdl.handle.net/1854/LU-8532327