Density Functional Theory in Chemical Physics I

Presentations

• Meta-generalized gradient approximations for quantum materials

  ORAL · Invited

  March 6, 2023, 11:00 AM – March 6, 2023, 11:36 AM

  Publication: [1] J. Sun, A. Ruzsinszky, J.P. Perdew Phys. Rev. Lett. 115, 036402 (2015)<br>[2] J. W. Furness, A.D. Kaplan, J. Ning, J.P. Perdew, and J. Sun J. Phys. Chem. Lett. 11, 8208 (2020)<br>[3] J. Sun, et al. Nature Chem. 8, 831 (2016)<br>[4] B. Neupane, H. Tang, N.K. Nepal, S. Adhikari, A. Ruzsinszky, Phys. Rev. Mater. 5, 063803 (2021)<br>[5] H. Tang. S. Neupane, Q. Yan, A. Ruzsinszky, to appear in ACS App. Nano Mater.

  Presenters

  • Adrienn Ruzsinszky

    Temple University

  Authors

  • Adrienn Ruzsinszky

    Temple University

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• Scaling up accurate density functional theory calculations with the embedded cluster density approximation

  ORAL

  March 6, 2023, 11:36 AM – March 6, 2023, 11:48 AM

  Publication: C. Huang, Journal of Chemical Theory and Computation 14, 6211 (2018)<br>C. Huang, Journal of Chemical Physics 151, 134101 (2019)<br>Y-C Chi, M. S. Tameh, and C. Huang, Journal of Chemical Theory and Computation 17, 5 (2021)

  Presenters

  • Chen Huang

    Florida State University

  Authors

  • Chen Huang

    Florida State University

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• Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials

  ORAL

  March 6, 2023, 11:48 AM – March 6, 2023, 12:00 PM

  Publication: D. O'Connor, I. Bier, Y.T. Hsieh, N. Marom, J. Chem. Theory Comput., 2022, 18, 4456-4471

  Presenters

  • Dana O'Connor

    Carnegie Mellon University

  Authors

  • Dana O'Connor

    Carnegie Mellon University

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• Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

  ORAL

  March 6, 2023, 12:00 PM – March 6, 2023, 12:12 PM

  Publication: planned for submission to J. Phys. Chem. A.

  Presenters

  • John P. P Perdew

    Temple University

  Authors

  • John P. P Perdew

    Temple University

  • Shah Tanvir ur Rahman Chowdhury

    Dartmouth College

  • Chandra Shahi

    Temple University

  • Aaron D Kaplan

    Temple University

  • Duo Song

    Pacific Northwest National Lab

  • Eric J Bylaska

    Pacific Northwest National Lab

  View abstract →

• Thermal and phase transition behavior of 2D quantum materials, enabled by machine-learned interatomic potentials

  ORAL

  March 6, 2023, 12:12 PM – March 6, 2023, 12:24 PM

  Publication: Chem. Commun., 58, 6902-6905 (2022) and Nano Lett., 22, 19, 7984–7991 (2022)

  Presenters

  • Juan M Marmolejo-Tejada

    Montana State University

  Authors

  • Juan M Marmolejo-Tejada

    Montana State University

  • Salvador Barraza-Lopez

    University of Arkansas

  • Martin A Mosquera

    Montana State University, University of Montanna

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• Ab-initio Adaptive Density Embedding for Mesoscale Systems

  ORAL

  March 6, 2023, 12:24 PM – March 6, 2023, 12:36 PM

  Publication: [1] T. A. Wesolowski and A. Warshel, J. Chem. Phys. 97, 8050 (1993).<br>[2] X. Shao, A. C. Lopez, M. R. Khan Musa, M. R. Nouri, and M. Pavanello, J. Chem. Theory Comput. (2022).<br>[3] X. Shao, W. Mi, and M. Pavanello, J. Phys. Chem. Lett. 13, 7147 (2022).<br>[4] W. Mi and M. Pavanello, Phys. Rev. B Rapid Commun. 100, 041105 (2019).

  Presenters

  • Xuecheng Shao

    Rutgers University - Newark

  Authors

  • Xuecheng Shao

    Rutgers University - Newark

  • Michele Pavanello

    Rutgers University - Newark

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• Simulating Raman spectroscopy of doped 2D materials

  ORAL · Invited

  March 6, 2023, 12:36 PM – March 6, 2023, 1:12 PM

  Publication: Guerrero et al., J. Phys. Chem. C 125, 13401 (2021)<br>Guerrero and Strubbe, J. Phys. Chem. C https://doi.org/10.1021/acs.jpcc.2c03999 (2022)<br>Acikgoz et al., Nanotechnology 34, 015706 (2023)

  Presenters

  • David A Strubbe

    University of California, Merced

  Authors

  • David A Strubbe

    University of California, Merced

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• Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals

  ORAL

  March 6, 2023, 1:12 PM – March 6, 2023, 1:24 PM

  Presenters

  • Francisca Sagredo

    University of California, Berkeley, Lawrence Berkeley National Laboratory

  Authors

  • Francisca Sagredo

    University of California, Berkeley, Lawrence Berkeley National Laboratory

  • Stephen E Gant

    University of California, Berkeley

  • Guy Ohad

    Weizmann Institute of Science

  • Jonah B Haber

    University of California, Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

  • Marina R Filip

    University of Oxford

  • Leeor Kronik

    Weizmann Institute of Science

  • Jeffrey B Neaton

    Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley

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• Explore semi-local non-interacting kinetic energy functional and non-additive non-interacting kinetic energy functional with neural network models

  ORAL

  March 6, 2023, 1:24 PM – March 6, 2023, 1:36 PM

  Presenters

  • Yuming Shi

    Purdue University

  Authors

  • Yuming Shi

    Purdue University

  • Adam Wasserman

    Purdue University

  View abstract →

• A van der Waals Density Functional for Molecular Crystals

  ORAL

  March 6, 2023, 1:36 PM – March 6, 2023, 1:48 PM

  Presenters

  • Trevor Jenkins

    Wake Forest University

  Authors

  • Trevor Jenkins

    Wake Forest University

  • Timo Thonhauser

    Wake Forest University

  • Kristian Berland

    Norwegian University of Life Sciences

  View abstract →

• Machine learning modeling of the self-assembly of one-dimensional nanostructures from two-dimensional MoS₂ monolayers with defect and strain engineering

  ORAL

  March 6, 2023, 1:48 PM – March 6, 2023, 2:00 PM

  Presenters

  • Akram Ibrahim

    University of Maryland Baltimore County

  Authors

  • Akram Ibrahim

    University of Maryland Baltimore County

  • Can Ataca

    University of Maryland, Baltimore County

  View abstract →