학술논문

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발행년	- (예 : 2010-2015)

PluginPlay: Enabling exascale scientific software one module at a time

Academic Journal

Richard, R.M.; Waldrop, J.; Boschen, J.; Crandall, Z.; Windus, T.L.; Mahmud, Q.I.; Keipert, K.; Keçeli, M.; Bair, R.; Gasperich, K.; Williams-Young, D.; de Jong, W.A.; Panyala, A.; Valeev, E.; van Dam, H.

In: Journal of Chemical Physics. (Journal of Chemical Physics, 14 May 2023, 158(18))

Full Text (AIP) Web of Science JCR 저널정보 Scopus Find it@PNU

JCTC Early Career Board Selects

Academic Journal

Burton, H.G.A.; Dong, S.S.; Ghosh, S.; Gu, B.; Jackson, N.E.; Keefer, D.; Lu, Y.; Monroe, J.I.; Peng, B.; Pieri, E.; Spackman, P.R.; Vacher, M.; Vuckovic, S.; Williams-Young, D.; Yang, Z.J.; Yue, S.; Zerze, G.H.; Zhu, T.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 23 July 2024, 20(14):5785-5787)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes

Academic Journal

Mejuto-Zaera, C.; Williams-Young, D.; De Jong, W.A.; Tubman, N.M.; Tzeli, D.; Veis, L.; Xantheas, S.S.; Tubman, N.M.; De Jong, W.A.; Matoušek, M.; Brabec, J.; Veis, L.; Xantheas, S.S.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 8 February 2022, 18(2):687-702)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge including Atomic Orbitals

Academic Journal

Sun, S.; Beck, R.A.; Williams-Young, D.; Li, X.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 10 December 2019, 15(12):6824-6831)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field

Academic Journal

Sun, S.; Williams-Young, D.; Li, X.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 14 May 2019, 15(5):3162-3169)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

PAQR: Pivoting Avoiding QR factorization

Conference

Sid-Lakhdar, W.; Cayrols, S.; Bielich, D.; Abdelfattah, A.; Luszczek, P.; Gates, M.; Tomov, S.; Dongarra, J.; Anzt, H.; Johansen, H.; Davis, T.; Williams-Young, D.

In: Proceedings - 2023 IEEE International Parallel and Distributed Processing Symposium, IPDPS 2023, Proceedings - 2023 IEEE International Parallel and Distributed Processing Symposium, IPDPS 2023. (Proceedings - 2023 IEEE International Parallel and Distributed Processing Symposium, IPDPS 2023, 2023, :322-332)

Full Text (IEEE) Scopus Find it@PNU

Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation

Academic Journal

Williams-Young, D.; Egidi, F.; Li, X.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 8 November 2016, 12(11):5379-5384)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator

Academic Journal

Williams-Young, D.; Goings, J.J.; Li, X.

In: Journal of Chemical Theory and Computation. (Journal of Chemical Theory and Computation, 8 November 2016, 12(11):5333-5338)

Full Text (ACS) Web of Science JCR 저널정보 Scopus Find it@PNU

I/O Bottleneck Detection and Tuning: Connecting the Dots using Interactive Log Analysis

Conference

Bez, J.L.; Tang, H.; Xie, B.; Williams-Young, D.; Byna, S.; Latham, R.; Ross, R.; Oral, S.

In: Proceedings of PDSW 2021: IEEE/ACM 6th International Parallel Data Systems Workshop, Held in conjunction with SC 2021: The International Conference for High Performance Computing, Networking, Storage and Analysis, Proceedings of PDSW 2021: IEEE/ACM 6th International Parallel Data Systems Workshop, Held in conjunction with SC 2021: The International Conference for High Performance Computing, Networking, Storage and Analysis. (Proceedings of PDSW 2021: IEEE/ACM 6th International Parallel Data Systems Workshop, Held in conjunction with SC 2021: The International Conference for High Performance Computing, Networking, Storage and Analysis, 2021, :15-22)

Full Text (IEEE) Scopus Find it@PNU

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