74 citations · 291 across the 20 of their papers we have counts for
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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…
Plasmon mediated coherent population oscillations in molecular aggregates
Daniel Timmer, Moritz Gittinger, Thomas Quenzel +9
The strong coherent coupling of quantum emitters to vacuum fluctuations of the light field offers opportunities for manipulating the optical and transport properties of nanomateria…
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…
Quantum simulation of molecular response properties
Ashutosh Kumar, Ayush Asthana, Vibin Abraham +6
Accurate modeling of the response of molecular systems to an external electromagnetic field is challenging on classical computers, especially in the regime of strong electronic cor…