74 citations · 291 across the 20 of their papers we have counts for
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Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method
Yu Zhang
We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities.…
A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground State
Braden M. Weight, Sergei Tretiak, Yu Zhang
Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects t…
Machine Learning Framework for Modeling Exciton-Polaritons in Molecular Materials
Xinyang Li, Nicholas Lubbers, Sergei Tretiak +2
A light-matter hybrid quasiparticle, called a polariton, is formed when molecules are strongly coupled to an optical cavity. Recent experiments have shown that polariton chemistry…
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+…
Spin-Polarized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also inc…
Shadow molecular dynamics and atomic cluster expansions for flexible charge models
James Goff, Yu Zhang, Christian F. A. Negre +2
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-sepa…
Theory and modeling of light-matter interactions in chemistry: current and future
Braden M. Weight, Xinyang Li, Yu Zhang
Light-matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to ma…
Molecular Dynamics Study of Plasmon-Mediated Chemical Transformations
Xiaoyan Wu, Tammo van der Heide, Thomas Frauenheim +3
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoret…
Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
Ashutosh Kumar, Ayush Asthana, Conner Masteran +5
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that r…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…
Molecular Dynamics on Quantum Annealers
Igor Gayday, Dmitri Babikov, Alexander Teplukhin +5
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential…
Computing molecular excited states on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +6
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algo…
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak +3
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains…