Search Results - "Young, David B"

The Chronus Quantum software package by Williams‐Young, David B., Petrone, Alessio, Sun, Shichao, Stetina, Torin F., Lestrange, Patrick, Hoyer, Chad E., Nascimento, Daniel R., Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J., Ding, Feizhi, DePrince, A. Eugene, Valeev, Edward F., Li, Xiaosong

“…The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution…”
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Approximate Green’s Function Coupled Cluster Method Employing Effective Dimension Reduction by Peng, Bo, Van Beeumen, Roel, Williams-Young, David B, Kowalski, Karol, Yang, Chao

“…The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and analyzing the…”
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Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory by Barclay, Matthew S, Quincy, Timothy J, Williams-Young, David B, Caricato, Marco, Elles, Christopher G

“…Femtosecond stimulated Raman scattering (FSRS) probes the structural dynamics of molecules in electronically excited states by following the evolution of the…”
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Efficient Implementation of Variation after Projection Generalized Hartree–Fock by Lestrange, Patrick J, Williams-Young, David B, Petrone, Alessio, Jiménez-Hoyos, Carlos A, Li, Xiaosong

“…Projected Hartree–Fock (PHF) theory can restore important symmetries to broken symmetry wave functions. Variation after projection (VAP) implementations make…”
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Solving Coupled Cluster Equations by the Newton Krylov Method by Yang, Chao, Brabec, Jiri, Veis, Libor, Williams-Young, David B, Kowalski, Karol

“…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…”
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Protein Interactions Targeting the Latency-Associated Nuclear Antigen of Kaposi's Sarcoma-Associated Herpesvirus to Cell Chromosomes by Krithivas, Anita, Fujimuro, Masahiro, Weidner, Magdalena, Young, David B, Hayward, S Diane

“…Article Usage Stats Services JVI Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley…”
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On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters by Williams-Young, David B, de Jong, Wibe A, van Dam, Hubertus J J, Yang, Chao

“…The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry…”
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Real-Time Krylov Theory for Quantum Computing Algorithms by Shen, Yizhi, Klymko, Katherine, Sud, James, Williams-Young, David B., Jong, Wibe A. de, Tubman, Norm M.

“…Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New…”
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Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics by Gomes, Niladri, Williams-Young, David B., de Jong, Wibe A.

“…We present a method to compute the many-body real-time Green’s function using an adaptive variational quantum dynamics simulation approach. The real-time…”
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An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables by Petrone, Alessio, Williams-Young, David B., Sun, Shichao, Stetina, Torin F., Li, Xiaosong

“…An integration and assembly strategy for efficient evaluation of the exchange correlation term in relativistic density functional theory within two-component…”
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A Novel Corepressor, BCoR-L1, Represses Transcription through an Interaction with CtBP by Pagan, Julia K., Arnold, Jeremy, Hanchard, Kim J., Kumar, Raman, Bruno, Tiziana, Jones, Mathew J.K., Richard, Derek J., Forrest, Alistair, Spurdle, Amanda, Verdin, Eric, Crossley, Merlin, Fanciulli, Maurizio, Chenevix-Trench, Georgia, Young, David B., Khanna, Kum Kum

“…Corepressors play a crucial role in negative gene regulation and are defective in several diseases. BCoR is a corepressor for the BCL6 repressor protein. Here…”
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Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units by Kovtun, Mikael, Lambros, Eleftherios, Liu, Aodong, Tang, Diandong, Williams-Young, David B., Li, Xiaosong

“…Numerical integration of the exchange–correlation potential is an inherently parallel problem that can be significantly accelerated by graphical processing…”
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Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions by Sun, Shichao, Williams-Young, David B, Stetina, Torin F, Li, Xiaosong

“…In this work, we present a framework of an ab initio variational approach to effectively explore electronic spin phase transitions in molecular systems inside…”
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Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster by Koulias, Lauren N, Williams-Young, David B, Nascimento, Daniel R, DePrince, A. Eugene, Li, Xiaosong

“…We present a relativistic time-dependent equation-of-motion coupled-cluster with single and double excitations (TD-EOM-CCSD) formalism. Unlike other explicitly…”
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CIR, a Corepressor Linking the DNA Binding Factor CBF1 to the Histone Deacetylase Complex by James J.-D. Hsieh, Zhou, Sifang, Chen, Lin, Young, David B., Hayward, S. Diane

“…CBF1 is a member of the CSL family of DNA binding factors, which mediate either transcriptional repression or transcriptional activation. CSL proteins play a…”
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Influence of Electronic Correlations on Electron–Phonon Interactions of Molecular Systems with the GW and Coupled Cluster Methods by Alvertis, Antonios M., Williams-Young, David B., Bruneval, Fabien, Neaton, Jeffrey B.

“…Electron–phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for…”
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Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset by Ko, Taehee, Heindel, Joseph P., Guan, Xingyi, Head-Gordon, Teresa, Williams-Young, David B., Yang, Chao

“…We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset1…”
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Direct ab Initio (Meta-)Surface-Hopping Dynamics by Lingerfelt, David B, Williams-Young, David B, Petrone, Alessio, Li, Xiaosong

“…Tractable methods for studying the molecular dynamics of chemical processes driven by electronic nonadiabaticity are highly sought after to provide insight…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by 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

“…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…”
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Identification of Domains of Ataxia-telangiectasia Mutated Required for Nuclear Localization and Chromatin Association by Young, David B., Jonnalagadda, Jyoti, Gatei, Magtouf, Jans, David A., Meyn, Stephen, Khanna, Kum Kum

“…Ataxia-telangiectasia mutated (ATM) is essential for rapid induction of cellular responses to DNA double strand breaks (DSBs). In this study, we mapped a…”
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