Zobrazeno 1 - 10
of 29
pro vyhledávání: '"David B. Williams-Young"'
Autor:
Yizhi Shen, Katherine Klymko, James Sud, David B. Williams-Young, Wibe A. de Jong, Norm M. Tubman
Publikováno v:
Quantum, Vol 7, p 1066 (2023)
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces generated by real-time evolution have shown efficiency in extracting
Externí odkaz:
https://doaj.org/article/f071a8d1ce894309b4ecc3b06733a2f1
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementat
Externí odkaz:
https://doaj.org/article/03b97c4d88be400c934486096bad1a3f
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vecto
Externí odkaz:
https://doaj.org/article/a28364fc052f41a39a4b127778b274ea
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18f4f5a9aae35d3f0c014e6f5d5ab358
https://doi.org/10.1021/acs.jctc.3c00150
https://doi.org/10.1021/acs.jctc.3c00150
Autor:
Wibe A. de Jong, Douglas W. Doerfler, David B. Williams-Young, Abhishek Bagusetty, Hubertus J. J. van Dam, Theresa L. Windus, Chao Yang, Álvaro Vázquez-Mayagoitia
The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be tak
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65bdcef550bce6b8b191b38c2e541424
https://escholarship.org/uc/item/1tv5z93g
https://escholarship.org/uc/item/1tv5z93g
Publikováno v:
IPDPS Workshops
Tuning scientific code for heterogeneous computing architecture is a growing challenge. Not only do we need to tune the code to multiple architectures, but also we need to select or schedule computations to the most efficient compute variant. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e499ecbc1393395a87f1c7c3df29a5c9
https://doi.org/10.1109/ipdpsw52791.2021.00108
https://doi.org/10.1109/ipdpsw52791.2021.00108
Publikováno v:
Journal of Chemical Theory and Computation. 15:6824-6831
Magnetic circular dichroism (MCD) spectra are able to provide insights into the geometric, electronic, and magnetic properties of chemical systems. However, they can be challenging to understand and simulate given the need to simultaneously treat bot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b61dbad3f634b4c6ed8b85be26e50fb
https://doi.org/10.1021/acs.jctc.9b00632
https://doi.org/10.1021/acs.jctc.9b00632
Publikováno v:
ChemPhotoChem. 3:739-746
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c28d3cc6d05bc19b650ef28ebf3036c
https://doi.org/10.1002/cptc.201900161
https://doi.org/10.1002/cptc.201900161
Autor:
Jeff Daily, Theresa L. Windus, Ajay Panyala, David B. Williams-Young, Erdal Mutlu, Niranjan Govind, Hubertus J. J. van Dam, Suraj Kumar, Jeffery S. Boschen, Robert W. Harrison, Wibe A. de Jong, Ryan M. Richard, Peter V. Sushko, Marat Valiev, Kristopher Keipert, Karol Kowalski, Sriram Krishnamoorthy, Bo Peng, Edward F. Valeev, Bruce J. Palmer, Marcin Zalewski, T. P. Straatsma, Raymond A. Bair, Chao Yang, Murat Keçeli, Nicholas P. Bauman, Eric J. Bylaska, Jonathan M. Waldrop, Thom H. Dunning
Publikováno v:
Chemical reviews, vol 121, iss 8
Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::441176c83ca781b23b8cd2cd8aafa50f
https://escholarship.org/uc/item/4sm897jh
https://escholarship.org/uc/item/4sm897jh
Publikováno v:
ACM Transactions on Mathematical Software, vol 46, iss 4
The central importance of large scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15c3f55d37ad3631f1f4d2e99e988d78
https://escholarship.org/uc/item/8wq6g5t4
https://escholarship.org/uc/item/8wq6g5t4