Taylor A. Barnes

发表

Accurate and systematically improvable quantum embedding methods for complex systems

Frederick R. Manby, Thomas F. Miller, Jason D. Goodpaster, 2014 .

Exactly embedded DFT for the efficient simulation of large systems

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2012 .

The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes

T. Daniel Crawford, Sam Ellis, Taylor A. Barnes, 2020, Comput. Phys. Commun..

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

Thomas F. Miller, Oleg Borodin, Taylor A. Barnes, 2015 .

Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides

William E. Gent, Taylor A. Barnes, S. Ermon, 2017, Nature Communications.

Lawrence Berkeley National Laboratory Recent Work Title Evaluating and optimizing the NERSC workload on knights landing Permalink

Taylor A. Barnes, D. Doerfler, L. Oliker, 2016 .

Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO3.

Taylor A. Barnes, P. Kent, D. Prendergast, 2018, Physical chemistry chemical physics : PCCP.

Improved treatment of exact exchange in Quantum

Taylor A. Barnes, P. Kent, J. Deslippe, 2017 .

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2014, The Journal of chemical physics.

Accurate basis set truncation for wavefunction embedding.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2013, The Journal of chemical physics.

Optimizing Excited-State Electronic-Structure Codes for Intel Knights Landing: A Case Study on the BerkeleyGW Software

Steven G. Louie, Jack Deslippe, Nathan Wichmann, 2016, ISC Workshops.

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods.

Taylor Barnes, Henry F. Schaefer, Boyi Zhang, 2019, Journal of chemical theory and computation.

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

Frederick R Manby, Thomas F. Miller, Thomas F Miller, 2012, The Journal of chemical physics.

Embedded density functional theory for covalently bonded and strongly interacting subsystems.

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2011, The Journal of chemical physics.

Improved treatment of exact exchange in Quantum ESPRESSO

Thorsten Kurth, Jack Deslippe, Nathan Wichmann, 2017, Comput. Phys. Commun..

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

Taylor A. Barnes, 2015 .

ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code

Taylor A. Barnes, Jessica Nash, Taylor Barnes, 2020, J. Open Source Softw..

Evaluating and Optimizing the NERSC Workload on Knights Landing

Samuel Williams, Leonid Oliker, Yun He, 2016, 2016 7th International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS).

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

Cecilia Clementi, Daniel G A Smith, T Daniel Crawford, 2018, The Journal of chemical physics.

Accurate basis set truncation for wavefunction embedding.

Thomas F. Miller, Jason D. Goodpaster, Taylor A. Barnes, 2013, The Journal of chemical physics.