137 citations · 736 across the 24 of their papers we have counts for
24 papers
Mode-Selective and Anharmonicity-Controlled Energy Transport in Cavity-Coupled Water
Sachith Wickramasinghe, Michael Fowler, Gerrit Groenhof +1
Recent experiments demonstrate the modification of chemical dynamics via cavity-enhanced vibrational energy transport. Here, we provide a microscopic account of both photonic and m…
Multiconfigurational Mixed Quantum-Classical Approach for Correlated Many-Body Dynamics
Pritha Ghosh, Rajanya Sarkar, Arkajit Mandal
In this work, we introduce a multiconfigurational mixed quantum-classical many-body approach for simulating the finite-temperature correlated multi-exciton dynamics in the presence…
On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
Sachith Wickramasinghe, Amirhosein Amini, Arkajit Mandal
In this work, we combine the density functional tight-binding (DFTB) approach with a light-matter Hamiltonian beyond the long-wavelength approximation to propagate the dynamics of…
Tilted Material in an Optical Cavity: Light-Matter Moiré Effect and Coherent Frequency Conversion
Arshath Manjalingal, Saeed Rahmanian Koshkaki, Logan Blackham +1
Exciton-polaritons formed inside optical cavities offer a highly tunable platform for exploring novel quantum phenomena. Here, we introduce and theoretically characterize a light-m…
Mean-field Mixed Quantum-Classical Approach for Many-Body Quantum Dynamics of Exciton-Polaritons
Pritha Ghosh, Arshath Manjalingal, Sachith Wickramasinghe +2
In this work, we use a mixed quantum-classical (mean-field) many-body approach for simulating the quantum dynamics of excitons and exciton-polaritons beyond the single-excitation s…
Mixed Quantum-Classical Methods for Polaron Spectral Functions
Haimi Nguyen, Arkajit Mandal, Ankit Mahajan +1
In this work, using two distinct semiclassical approaches, namely the mean-field Ehrenfest (MFE) method and the mapping approach to surface hopping (MASH), we investigate the spect…
Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
Muhammad R. Hasyim, Arkajit Mandal, David R. Reichman
Interest in vibrational polaritonic chemistry, where ground-state chemical kinetics are modified via confined optical modes in a cavity, has surged in recent years. Although models…
Exciton-Polariton Dynamics in Multilayered Materials
Saeed Rahmanian Koshkaki, Arshath Manjalingal, Logan Blackham +1
Coupling excitons with quantized radiation has been shown to enable coherent ballistic transport at room temperature inside optical cavities. Previous theoretical works employ a si…
Microscopic Theory of Polaron-Polariton Dispersion and Propagation
Logan Blackham, Arshath Manjalingal, Saeed R. Koshkaki +1
We develop an analytical microscopic theory to describe the polaron-polariton dispersion, formed by hybridizing excitons, photons, and phonons, and their coherent dynamics inside o…
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
Dipti Jasrasaria, Arkajit Mandal, David R. Reichman +1
In this work we investigate anharmonic vibrational polaritons formed due to strong light-matter interactions in an optical cavity between radiation modes and anharmonic vibrations…
Investigating the Collective Nature of Cavity Modified Chemical Kinetics under Vibrational Strong Coupling
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman
In this paper we develop quantum dynamical methods capable of treating the dynamics of chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) l…
Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
Zhi-Hao Cui, Arkajit Mandal, David R. Reichman
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to d…
Microscopic Theory of Multimode Polariton Dispersion in Multilayered Materials
Arkajit Mandal, Ding Xu, Ankit Mahajan +3
We develop a microscopic theory for the multimode polariton dispersion in materials coupled to cavity radiation modes. Starting from a microscopic light-matter Hamiltonian, we devi…
Quantum Dynamics of Vibrational Polariton Chemistry
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman
We employ an exact quantum mechanical simulation technique to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of t…
Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
Deping Hu, Arkajit Mandal, Braden M. Weight +1
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are th…
Resonant Cavity Modification of Ground State Chemical Kinetics
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman
Recent experiments have suggested that ground state chemical kinetics can be suppressed or enhanced by coupling the vibrational degrees of freedom of a molecular system with a radi…
Ultrafast imaging of polariton propagation and interactions
Ding Xu, Arkajit Mandal, James M. Baxter +6
Semiconductor excitations can hybridize with cavity photons to form exciton-polaritons (EPs) with remarkable properties, including light-like energy flow combined with matter-like…
Theory of Vibrational Polariton Chemistry in the Collective Coupling Regime
Arkajit Mandal, Xinyang Li, Pengfei Huo
We theoretically demonstrate that chemical reaction rate constant can be significantly suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the colle…
Ab-initio Symmetric Quasi-Classical Approach to Investigate Molecular Tully Models
Braden M. Weight, Arkajit Mandal, Pengfei Huo
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene…
Resolution of Gauge Ambiguities in Molecular Cavity Quantum Electrodynamics
Michael A. D. Taylor, Arkajit Mandal, Wanghuai Zhou +1
This work provides the fundamental theoretical framework for the molecular cavity Quantum Electrodynamics by resolving the gauge ambiguities between the Coulomb gauge and the dipol…
Polarized Fock States for Polariton Photochemistry
Arkajit Mandal, Sebastian Montillo Vega, Pengfei Huo
We use the polarized Fock states to describe the coupled molecule-cavity hybrid system in quantum electrodynamics. The molecular permanent dipoles polarize the photon field by disp…
Quasi-Diabatic Scheme for Non-adiabatic On-the-fly Simulations
Wanghuai Zhou, Arkajit Mandal, Pengfei Huo
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme pr…
Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme
Juan Sebastian C. Sandoval, Arkajit Mandal, Pengfei Huo
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as…
Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation
Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme…