Zobrazeno 1 - 10
of 224
pro vyhledávání: '"Kieron Burke"'
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-9 (2023)
DFT simulations may be inaccurate in modeling aqueous systems, with results depending on the choice of the exchange-correlation functional. Here, the authors present an integrative method called HF-r2SCAN-DC4 that provides near chemical accuracy in e
Externí odkaz:
https://doaj.org/article/cf778738785346359d0270fb74aeb5ec
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
Abstract Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions (CARs) from classically forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules but need not exist in solids,
Externí odkaz:
https://doaj.org/article/60b73c6794b3451ab2f81e2999f99cfe
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
High-level ab initio quantum chemical methods carry a high computational burden, thus limiting their applicability. Here, the authors employ machine learning to generate coupled-cluster energies and forces at chemical accuracy for geometry optimizati
Externí odkaz:
https://doaj.org/article/d4bccd11d88747148712df68cb7f00dc
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-4 (2020)
Standfirst Over the last decade, we have witnessed the emergence of ever more machine learning applications in all aspects of the chemical sciences. Here, we highlight specific achievements of machine learning models in the field of computational che
Externí odkaz:
https://doaj.org/article/df8a833a0e9a45df941e56a6116b39e1
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-10 (2017)
Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solut
Externí odkaz:
https://doaj.org/article/5eb66063f9824f3e9aa4606612d626ee
Autor:
Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, Kieron Burke
Publikováno v:
Letters in Mathematical Physics. 113
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18f00645d60a62fed601490329429f01
https://doi.org/10.1007/s11005-023-01665-z
https://doi.org/10.1007/s11005-023-01665-z
Autor:
Pavel Okun, Kieron Burke
Publikováno v:
Density Functionals for Many-Particle Systems ISBN: 9789811272141
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6190ec4142c7692ab5c6e634b2a7f245
https://doi.org/10.1142/9789811272158_0007
https://doi.org/10.1142/9789811272158_0007
Publikováno v:
Nature Communications
Nature communications, vol 14, iss 1
Song, S, Vuckovic, S, Kim, Y, Yu, H, Sim, E & Burke, K 2023, ' Extending density functional theory with near chemical accuracy beyond pure water ', Nature Communications, vol. 14, 799, pp. 1-9 . https://doi.org/10.1038/s41467-023-36094-y
Nature Communications, 14:799, 1-9. Nature Publishing Group
Nature communications, vol 14, iss 1
Song, S, Vuckovic, S, Kim, Y, Yu, H, Sim, E & Burke, K 2023, ' Extending density functional theory with near chemical accuracy beyond pure water ', Nature Communications, vol. 14, 799, pp. 1-9 . https://doi.org/10.1038/s41467-023-36094-y
Nature Communications, 14:799, 1-9. Nature Publishing Group
Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phase
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d1ae97065f9af8ba2a662bba5eb801e
http://arxiv.org/abs/2207.04169
http://arxiv.org/abs/2207.04169
Autor:
Pavel Okun, Kieron Burke
Recent work has shown a deep connection between semilocal approximations in density functional theory and the asymptotics of the sum of the Wentzel–Kramers–Brillouin (WKB) semiclassical expansion for the eigenvalues. However, all examples studied
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1b4c214a398ebfe4192c10764eff44c
http://arxiv.org/abs/2204.04524
http://arxiv.org/abs/2204.04524