Electronic Structure in Open Science III

Presentations

• Reduced Scaling Electronic Structure Methods in CFOUR: Theory, Implementation, and Open-Source Software Components

  ORAL · Invited

  March 8, 2023, 2:30 PM – March 8, 2023, 3:06 PM

  Presenters

  • Avdhoot Datar

    Southern Methodist University, University of Massachusetts Amherst

  Authors

  • Avdhoot Datar

    Southern Methodist University, University of Massachusetts Amherst

  • Devin Matthews

    SMU

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• Block2: an open-source library that extends the boundary of the application of ab initio density matrix renormalization group methods

  ORAL

  March 8, 2023, 3:06 PM – March 8, 2023, 3:18 PM

  Publication: Zhai, H., & Chan, G. K. L. (2021). The Journal of Chemical Physics, 154, 224116.<br>Zhai, H., & Chan, G. K. L. (2022). The Journal of Chemical Physics, in press. doi.org/10.1063/5.0107805<br>Larsson, H. R., Zhai, H., Umrigar, C. J., & Chan, G. K. L. (2022). Journal of the American Chemical Society, 144, 15932-15937.<br>Cui, Z. H., Zhai, H., Zhang, X., & Chan, G. K. L. (2022). Science, 377, 1192-1198.<br>Peng, R., White, A. F., Zhai, H., & Chan, G. K. L. (2021). The Journal of Chemical Physics, 155, 044103.<br>Tazhigulov, R. N., Sun, S. N., Haghshenas, R., Zhai, H., Tan, A. T., Rubin, N. C., ... & Chan, G. K. L. (2022). arXiv preprint arXiv:2203.15291.<br>Lee, S., Lee, J., Zhai, H., Tong, Y., Dalzell, A. M., Kumar, A., ... & Chan, G. K. L. (2022). arXiv preprint arXiv:2208.02199.<br>Zhu, T., Zhai, H., Cui, Z. H. & Chan, G. K. L. (2022). in preparation.

  Presenters

  • Huanchen Zhai

    Caltech

  Authors

  • Huanchen Zhai

    Caltech

  • Henrik R Larsson

    University of California, Merced

  • Zhi-Hao Cui

    California Institute of Technology

  • Tianyu Zhu

    Yale University

  • Seunghoon Lee

    Caltech

  • Rohit K Dilip

    Caltech

  • Ruojing Peng

    Caltech

  • Garnet K Chan

    Caltech

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• SEAMM, an open-source simulation environment for molecular and atomistic modeling

  ORAL · Invited

  March 8, 2023, 3:18 PM – March 8, 2023, 3:54 PM

  Presenters

  • Paul Saxe

    MolSSI at Virginia Tech

  Authors

  • Paul Saxe

    MolSSI at Virginia Tech

  • Jessica Nash

    MolSSI at Virginia Tech

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• Low-depth VQE approach to quantum chemistry on a quantum computer by combining exact UCC factors with Taylor series expansions

  ORAL

  March 8, 2023, 3:54 PM – March 8, 2023, 4:06 PM

  Presenters

  • Jeremy Canfield

    Georgetown University

  Authors

  • Jeremy Canfield

    Georgetown University

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• Relativistic Quantum Chemistry workflow in PySCF and Dice

  ORAL · Invited

  March 8, 2023, 4:06 PM – March 8, 2023, 4:42 PM

  Presenters

  • Xubo Wang

    University of Colorado Boulder

  Authors

  • Xubo Wang

    University of Colorado Boulder

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• Unitary Coupled Cluster State Preparation using a Sparse Wavefunction Circuit Solver

  ORAL

  March 8, 2023, 4:42 PM – March 8, 2023, 4:54 PM

  Presenters

  • Wayne Mullinax

    KBR, Inc.; NASA Ames Research Center

  Authors

  • Wayne Mullinax

    KBR, Inc.; NASA Ames Research Center

  • Norm M Tubman

    University of California, Berkeley, NASA Ames Research Center

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• The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

  ORAL · Invited

  March 8, 2023, 4:54 PM – March 8, 2023, 5:30 PM

  Publication: [1] Falls Z, Avery P, Wang X, Hilleke KP, Zurek E: The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction, J. Phys. Chem. C. 2021; 125: 1601.<br>[2] Lonie DC, Zurek E: XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, Comput. Phys. Commun. 2011; 182: 372.<br>[3] url: http://xtalopt.github.io/

  Presenters

  • Eva D Zurek

    State Univ of NY - Buffalo

  Authors

  • Eva D Zurek

    State Univ of NY - Buffalo

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