Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory
Barclay, Matthew S, Quincy, Timothy J, Williams-Young, David B, Caricato, Marco, Elles, Christopher G
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.10.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.10.2017)
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Journal Article
Solving Coupled Cluster Equations by the Newton Krylov Method
Yang, Chao, Brabec, Jiri, Veis, Libor, Williams-Young, David B, Kowalski, Karol
Published in Frontiers in chemistry (10.12.2020)
Published in Frontiers in chemistry (10.12.2020)
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Journal Article
Real-Time Krylov Theory for Quantum Computing Algorithms
Shen, Yizhi, Klymko, Katherine, Sud, James, Williams-Young, David B., Jong, Wibe A. de, Tubman, Norm M.
Published in Quantum (Vienna, Austria) (25.07.2023)
Published in Quantum (Vienna, Austria) (25.07.2023)
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Journal Article
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
Petrone, Alessio, Williams-Young, David B., Sun, Shichao, Stetina, Torin F., Li, Xiaosong
Published in The European physical journal. B, Condensed matter physics (01.07.2018)
Published in The European physical journal. B, Condensed matter physics (01.07.2018)
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Journal Article
Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics
Gomes, Niladri, Williams-Young, David B., de Jong, Wibe A.
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
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Journal Article
Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units
Kovtun, Mikael, Lambros, Eleftherios, Liu, Aodong, Tang, Diandong, Williams-Young, David B., Li, Xiaosong
Published in Journal of chemical theory and computation (03.09.2024)
Published in Journal of chemical theory and computation (03.09.2024)
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Journal Article
Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods
Alvertis, Antonios M., Williams-Young, David B., Bruneval, Fabien, Neaton, Jeffrey B.
Published in Journal of chemical theory and computation (23.07.2024)
Published in Journal of chemical theory and computation (23.07.2024)
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Journal Article
Direct ab Initio (Meta-)Surface-Hopping Dynamics
Lingerfelt, David B, Williams-Young, David B, Petrone, Alessio, Li, Xiaosong
Published in Journal of chemical theory and computation (08.03.2016)
Published in Journal of chemical theory and computation (08.03.2016)
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Journal Article
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L
Published in Chemical reviews (28.04.2021)
Published in Chemical reviews (28.04.2021)
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Journal Article
Ab Initio Transient Vibrational Spectral Analysis
Petrone, Alessio, Lingerfelt, David B, Williams-Young, David B, Li, Xiaosong
Published in The journal of physical chemistry letters (17.11.2016)
Published in The journal of physical chemistry letters (17.11.2016)
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Journal Article
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory
Williams-Young, David B, Asadchev, Andrey, Popovici, Doru Thom, Clark, David, Waldrop, Jonathan, Windus, Theresa L, Valeev, Edward F, de Jong, Wibe A
Published in The Journal of chemical physics (21.06.2023)
Published in The Journal of chemical physics (21.06.2023)
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