Zobrazeno 1 - 10
of 133
pro vyhledávání: '"David P, Tew"'
Publikováno v:
npj Quantum Information, Vol 9, Iss 1, Pp 1-8 (2023)
Abstract Quantum computers promise to revolutionise molecular electronic simulations by overcoming the exponential memory scaling. While electronic wave functions can be represented using a product of fermionic unitary operators, the best ansatz for
Externí odkaz:
https://doaj.org/article/fd700656586d4a9ba43052b0da84b6b1
Autor:
Julie A. Douthwaite, Christopher A. Brown, John R. Ferdinand, Rahul Sharma, Jane Elliott, Molly A. Taylor, Nancy T. Malintan, Hannah Duvoisin, Thomas Hill, Oona Delpuech, Alexandra L. Orton, Haidee Pitt, Fred Kuenzi, Simon Fish, David J. Nicholls, Anna Cuthbert, Ian Richards, Giles Ratcliffe, Abhishek Upadhyay, Abigail Marklew, Craig Hewitt, Douglas Ross-Thriepland, Christopher Brankin, Matthieu Chodorge, Gareth Browne, Palwinder K. Mander, Ruud M. DeWildt, Shane Weaver, Penny A. Smee, Joost van Kempen, Jon G. Bartlett, Paula M. Allen, Emma L. Koppe, Charlotte A. Ashby, Julian D. Phipps, Nalini Mehta, David J. Brierley, David G. Tew, Melanie V. Leveridge, Stuart M. Baddeley, Ian G. Goodfellow, Clive Green, Chris Abell, Andy Neely, Ian Waddell, Steve Rees, Patrick H. Maxwell, Menelas N. Pangalos, Rob Howes, Roger Clark
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-11 (2022)
Abstract On 11th March 2020, the UK government announced plans for the scaling of COVID-19 testing, and on 27th March 2020 it was announced that a new alliance of private sector and academic collaborative laboratories were being created to generate t
Externí odkaz:
https://doaj.org/article/b16f2bbb322448d5a5973467180ddaa4
Numerical data and plotting scripts for regenerating figures in the pre-print "Exact electronic states with shallow quantum circuits using global optimisation". See README for more details.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11730c29868571a94abda89cfd03d5de
Autor:
Michael J. Bearpark, David P. Tew, Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra-Martí
Publikováno v:
Physical Chemistry Chemical Physics
Chan, Hans H. S. Fitzpatrick, Nathan Segarra Martí, Javier Bearpark, Michael J. Tew, David P. 2021 Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Physical Chemistry Chemical Physics 23 26438 26450
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Chan, Hans H. S. Fitzpatrick, Nathan Segarra Martí, Javier Bearpark, Michael J. Tew, David P. 2021 Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states Physical Chemistry Chemical Physics 23 26438 26450
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive resource scaling. The Variational Quantum Deflation (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e5ed6d743385880aee28218edccfd30
https://doi.org/10.1039/d1cp02227j
https://doi.org/10.1039/d1cp02227j
Autor:
Xianxu Chu, Bin Zou, Lina Wang, Chao Song, Mengqi Jiao, Guntram Rauhut, David P. Tew, Xiaoqing Zeng, Zhuang Wu, Weiyu Qian, Hanwen Liu
Publikováno v:
Chemistry – A European Journal. 26:8205-8209
Metaphosphorous acid (HOPO), a key intermediate in phosphorus chemistry, has been generated in syn- and anti-conformations in the gas phase by high-vacuum flash pyrolysis (HVFP) of a molecular precursor ethoxyphosphinidene oxide (EtOPO→C2 H4 +HOPO)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6245172b725fd1b5dcccc5fbbc8c7271
https://doi.org/10.1002/chem.202000844
https://doi.org/10.1002/chem.202000844
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a significant numb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c9d014f0274f3bc450fdfb769780a53
Publikováno v:
Journal of Molecular Spectroscopy. 390:111701
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4fcbffa31b6f5a5ead0f78f42079e5de
https://doi.org/10.1016/j.jms.2022.111701
https://doi.org/10.1016/j.jms.2022.111701
Publikováno v:
Journal of Chemical Theory and Computation
The role of valence and semicore correlation in differentially stabilizing the intermediate spin state of Fe(II)-porphyrins is analyzed. For CASSCF treatments of valence correlation, a (32,34) active space containing metal 3 d, d' orbitals and the en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e07e2ddb430dee13e527841fc38d960a
https://doi.org/10.1021/acs.jctc.8b01277
https://doi.org/10.1021/acs.jctc.8b01277
Autor:
David P. Tew
Publikováno v:
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes ISBN: 9780128235461
The domain-based pair-natural orbital method is extended to the complete set of intermediates required for general F12 explicitly correlated second-order Moller–Plesset theory. We show that the recently proposed principal domain selection method ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dba6ffa1ed6f8ff2ff60cc76d8adb0b3
https://doi.org/10.1016/bs.aiq.2021.06.001
https://doi.org/10.1016/bs.aiq.2021.06.001
Publikováno v:
The Journal of chemical physics. 153(20)
The rotational spectrum of the complex H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::e2b57e4f84bd92af801bbbc74ec6b9cb
https://pubmed.ncbi.nlm.nih.gov/33261470
https://pubmed.ncbi.nlm.nih.gov/33261470