Zobrazeno 1 - 10
of 81
pro vyhledávání: '"Peter D, Haynes"'
Autor:
Chris N. Self, Kiran E. Khosla, Alistair W. R. Smith, Frédéric Sauvage, Peter D. Haynes, Johannes Knolle, Florian Mintert, M. S. Kim
Publikováno v:
npj Quantum Information, Vol 7, Iss 1, Pp 1-7 (2021)
Abstract We introduce an optimisation method for variational quantum algorithms and experimentally demonstrate a 100-fold improvement in efficiency compared to naive implementations. The effectiveness of our approach is shown by obtaining multi-dimen
Externí odkaz:
https://doaj.org/article/df508c9fc03941c3b4af813f7440ce5c
Publikováno v:
Nano letters. 22(14)
We study the effect of size on the vibrational modes and frequencies of nanoparticles, by applying a newly developed, robust, and efficient first-principles-based method that we present in outline. We focus on rutile TiO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::91cf02239a08b55db006756a9b578177
https://pubmed.ncbi.nlm.nih.gov/35797495
https://pubmed.ncbi.nlm.nih.gov/35797495
We study the effect of size on the vibrational modes and frequencies of nanoparticles, by applying a newly developed, robust, and efficient first-principles-based method that we present in outline. We focus on rutile TiO2, a technologically important
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c2a86533eaa447bb6f5d9a79f2247c88
http://hdl.handle.net/10044/1/98572
http://hdl.handle.net/10044/1/98572
Autor:
Mohamed A. Koronfel, Carla Molteni, Peter D. Haynes, Kang Wang, Mary P. Ryan, Daisy B. Thornton, Ifan E. L. Stephens, Hossein Yadegari
Publikováno v:
ACS Energy Letters. :1633-1638
Despite their ubiquitous usage and increasing societal dependence on Li-ion batteries, there remains a lack of detailed empirical evidence of Li intercalation/deintercalation into graphite even though this process dictates the performance, longevity,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18fa53a69bd6b8a96ae8c398b0b6f582
https://doi.org/10.1021/acsenergylett.1c00494
https://doi.org/10.1021/acsenergylett.1c00494
Autor:
Alistair W. R. Smith, Frederic Sauvage, Peter D. Haynes, Florian Mintert, Kiran E. Khosla, Myungshik Kim, Johannes Knolle, Chris N. Self
Publikováno v:
npj Quantum Information, Vol 7, Iss 1, Pp 1-7 (2021)
We introduce an optimisation method for variational quantum algorithms and experimentally demonstrate a 100-fold improvement in efficiency compared to naive implementations. The effectiveness of our approach is shown by obtaining multi-dimensional en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8222cd4592208ff4bac3a0d4c8d2d11
http://hdl.handle.net/10044/1/90027
http://hdl.handle.net/10044/1/90027
Publikováno v:
Journal of Chemical Theory and Computation. 16:354-365
We demonstrate the capability of embedded mean-field theory (EMFT) within the linear-scaling density-functional-theory code ONETEP, which enables DFT-in-DFT quantum embedding calculations on systems containing thousands of atoms at a fraction of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2331e0c4c9e456bd8bcdb2104e5ceb3
https://doi.org/10.1021/acs.jctc.9b00956
https://doi.org/10.1021/acs.jctc.9b00956
Autor:
Vincenzo Giannini, Stefano Lupi, M. S. Sokolikova, Peter D. Haynes, Miguel Navarro-Cia, Maddalena Daniele, Cecilia Mattevi, Mariangela Cestelli Guidi, Stephen M. Hanham, Derek K. K. Lee, Marie S. Rider
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
9 pags., 6 figs., 2 tabs.
M. S. would like to acknowledge the President’s PhD Scholarship programme at Imperial College London for financial support. C. M. would like to acknowledge the EPSRC award EP/M022250/1, and the award of a Royal Societ
M. S. would like to acknowledge the President’s PhD Scholarship programme at Imperial College London for financial support. C. M. would like to acknowledge the EPSRC award EP/M022250/1, and the award of a Royal Societ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::409621e2a8d00d2ee22caa2ff5a4e79f
http://hdl.handle.net/10261/231018
http://hdl.handle.net/10261/231018
We investigate the failure of carbon-nanotube/polymer composites by using a recently-developed hybrid quantum-mechanical/molecular-mechanical (QM/MM) approach to simulate nanotube pull-out from a cross-linked polyethene matrix. Our study focuses on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3620ef8f00b174125bff516482c766fe
http://wrap.warwick.ac.uk/137320/1/WRAP-Atomistic-QM-MM-simulations-strength-polymer-composites-Kermode-2020.pdf
http://wrap.warwick.ac.uk/137320/1/WRAP-Atomistic-QM-MM-simulations-strength-polymer-composites-Kermode-2020.pdf
Generalised stacking fault energy surfaces (Γ-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co3(Al,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60a71801dd53a3d331878ed10441e9b5
https://strathprints.strath.ac.uk/70723/1/Hasan_etal_Materialia_2019_Generalised_stacking_fault_energy_of_Ni_Al_and_Co_Al_W_superalloys.pdf
https://strathprints.strath.ac.uk/70723/1/Hasan_etal_Materialia_2019_Generalised_stacking_fault_energy_of_Ni_Al_and_Co_Al_W_superalloys.pdf
Publikováno v:
Journal of Physics: Condensed Matter.
N/A.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e5522ae63456422d081da1c35dd679c
https://doi.org/10.1088/1361-648x/ab80f7
https://doi.org/10.1088/1361-648x/ab80f7