Quantum Computing and Other Frontiers in Chemical Physics

Presentations

• Characterizing the 1s:E state in the ²⁸Si :⁷⁷Se⁺ spin-photon system by the equation-of-motion variational quantum eigensolver method

  ORAL

  March 9, 2023, 6:00 PM – March 9, 2023, 6:12 PM

  Presenters

  • Cody S Fan

    University of California, Los Angeles

  Authors

  • Cody S Fan

    University of California, Los Angeles

  • Adam D Cobb

    SRI International

  • Murat C Sarihan

    University of California, Los Angeles

  • Jiahui Huang

    University of California, Los Angeles

  • Jin Ho Kang

    University of California, Los Angeles, UCLA

  • Khalifa M Azizur-Rahman

    University of California, Los Angeles

  • Susmit Jha

    SRI International

  • Chee Wei Wong

    University of California, Los Angeles

  View abstract →

• Electronic Structure Simulations for Batteries and Fuel Cells Using a Quantum Computer

  ORAL

  March 9, 2023, 6:12 PM – March 9, 2023, 6:24 PM

  Presenters

  • Konstantin Lamp

    German Aerospace Center (DLR), Institute of Engineering Thermodynamics

  Authors

  • Konstantin Lamp

    German Aerospace Center (DLR), Institute of Engineering Thermodynamics

  • Alejandro D Somoza

    German Aerospace Center (DLR), Institute of Engineering Thermodynamics

  • Felix Rupprecht

    German Aerospace Center (DLR), Institute of Quantum Technologies

  • Marina Walt

    HQS Quantum Simulations

  • Giorgio Silvi

    HQS Quantum Simulations

  • Birger Horstmann

    German Aerospace Center (DLR), Institute of Engineering Thermodynamics

  View abstract →

• Exploring Molecular Excited States with a Contracted Quantum Eigensolver

  ORAL

  March 9, 2023, 6:24 PM – March 9, 2023, 6:36 PM

  Publication: Smart, S. E., Welakuh, D. M., Narang, P. In preparation.

  Presenters

  • Scott E Smart

    University of California Los Angeles

  Authors

  • Scott E Smart

    University of California Los Angeles

  • Davis M Welakuh

    Harvard University

  • Prineha Narang

    Harvard University, University of California, Los Angeles, UCLA

  View abstract →

• Efficient Hamiltonian Encodings for Simulation of Interacting Fermions

  ORAL

  March 9, 2023, 6:36 PM – March 9, 2023, 6:48 PM

  Presenters

  • Jeffery Yu

    University of Maryland, College Park

  Authors

  • Jeffery Yu

    University of Maryland, College Park

  • Yuan Liu

    Massachusetts Institute of Technology

  • Sina Zeytinoglu

    Harvard University, NTT Research / Harvard University

  • Sho Sugiura

    NTT Research, NTT Research Inc., MIT

  View abstract →

• Two-temperature model in plasmonic nanocrystals with complex shapes

  ORAL

  March 9, 2023, 6:48 PM – March 9, 2023, 7:00 PM

  Presenters

  • Oscar R Avalos-Ovando

    Ohio University

  Authors

  • Oscar R Avalos-Ovando

    Ohio University

  • Lucas V Besteiro

    U. Vigo, Spain, CINBIO, Universidade de Vigo, 36310 Vigo, Spain

  • Artur Movsesyan

    IFFS, University of Electronic Science and Technology of China, Chengdu, China; Department of Physics and Astronomy and NQPI, Ohio University

  • Alexander O Govorov

    Ohio University

  View abstract →

• Design of molecular excitonic circuits for quantum computing: Theory and application to simple quantum algorithms.

  ORAL

  March 9, 2023, 7:00 PM – March 9, 2023, 7:12 PM

  Publication: M. A. Castellanos, A. Dodin and A. P. Willard. Phys. Chem. Chem. Phys., 2020, 22, 3048<br>M. A. Castellanos and A. P. Willard. Phys. Chem. Chem. Phys., 2021, 23, 15196

  Presenters

  • Maria A Castellanos

    Massachusetts Institute of Technology

  Authors

  • Maria A Castellanos

    Massachusetts Institute of Technology

  • Adam P Willard

    Massachusetts Institute of Technology MIT

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• Crystal structure and proton conductivity behavior of CsH₂PO₄ sealed in small gas-filled volumes

  ORAL

  March 9, 2023, 7:12 PM – March 9, 2023, 7:24 PM

  Presenters

  • Cristian Botez

    The University of Texas at San Antonio

  Authors

  • Cristian Botez

    The University of Texas at San Antonio

  View abstract →

• Calculation of ionization potential of semiconductor nanoparticles using machine-learning accelerated construction of the self-energy operator

  ORAL

  March 9, 2023, 7:24 PM – March 9, 2023, 7:36 PM

  Presenters

  • Chengpeng Gao

    Syracuse University

  Authors

  • Arindam Chakraborty

    Syracuse University

  • Chengpeng Gao

    Syracuse University

  • Chilukuri K Mohan

    Syracuse University

  • Nishant R Rodrigues

    Syracuse University

  View abstract →

• Quantum informed machine-learning potentials for modeling CO₂ adsorption in metal organic frameworks

  ORAL

  March 9, 2023, 7:36 PM – March 9, 2023, 7:48 PM

  Presenters

  • Bingquan Luan

    IBM TJ Watson Research Center, IBM Thomas J. Watson Research Center

  Authors

  • Bingquan Luan

    IBM TJ Watson Research Center, IBM Thomas J. Watson Research Center

  • Bowen Zheng

    University of California at Berkeley, University of California, Berkeley

  • Felipe L Oliveira

    IBM Research, Av. República do Chile, 330, CEP 20031-170, Rio de Janeiro, RJ, Brazil

  • Rodrigo N Ferreira

    IBM Research - Brazil

  • Mathias B Steiner

    IBM Research - Brazil

  • Grace X Gu

    University of California at Berkeley, University of California, Berkeley

  • Hendrik F Hamann

    IBM TJ Watson Research Center

  View abstract →

• Comprehensive exploration of graphically defined reaction spaces

  ORAL

  March 9, 2023, 7:48 PM – March 9, 2023, 8:00 PM

  Presenters

  • Qiyuan Zhao

    Purdue University

  Authors

  • Qiyuan Zhao

    Purdue University

  • Michael Woulfe

    Purdue University

  • Lawal Ogunfowora

    Purdue University

  • Sanjay Garimella

    Purdue University

  • Sai Mahit Vaddadi

    Purdue University

  • Dylan Anstine

    Carnegie Mellon University

  • Olexandr Isayev

    Carnegie Mellon University

  • Brett M Savoie

    Purdue University

  View abstract →

• TUNING THE IMMISCIBILITY AND DEGREE OF REACTIVITY OF TERTIARY AMINES BY CHANGING THEIR FUNCTIONAL GROUPS: A DFT BASED COMPUTATIONAL STUDY

  ORAL

  March 9, 2023, 8:00 PM – March 9, 2023, 8:12 PM

  Presenters

  • Juan M Lopez-Encarnacion

    University of Puerto Rico at Cayey

  Authors

  • Juan M Lopez-Encarnacion

    University of Puerto Rico at Cayey

  • Eduardo Nicolau

    Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, 17 Ave. Universidad Ste. 1701, San Juan, PR, USA, 00925-2537

  • Perla E Cruz-Tato

    Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00925, USA

  • Aleshka W Arce-Garcia

    Undergraduate Program, Department of Chemistry, University of Puerto Rico at Cayey

  View abstract →

• Polariton Enhanced Free Charge Carrier Generation in Donor-Acceptor Cavity Systems by a Second-Hybridization Mechanism

  ORAL

  March 9, 2023, 8:12 PM – March 9, 2023, 8:24 PM

  Publication: https://doi.org/10.48550/arXiv.2210.01278

  Presenters

  • Weijun Wu

    Princeton University

  Authors

  • Weijun Wu

    Princeton University

  • Andrew E Sifain

    Princeton University

  • Courtney A DelPo

    Princeton University

  • Gregory D Scholes

    Princeton University

  View abstract →