Sutirtha N. Chowdhury
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View article: Coherence in Chemistry: Foundations and Frontiers
Coherence in Chemistry: Foundations and Frontiers Open
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spec…
View article: Light-driven electron transfer by Quantum vibronic ratcheting
Light-driven electron transfer by Quantum vibronic ratcheting Open
The optical control of coherence to improve and create a new molecular function is a grand challenge in science. In this work, we present a synthetic strategy to build a donor-donor-acceptor (D1D2A) supramolecular con…
View article: Erratum: “Non-adiabatic mapping dynamics in the phase space of the <i>SU</i>(<i>N</i>) Lie group” [J. Chem. Phys. 157, 084105 (2022)]
Erratum: “Non-adiabatic mapping dynamics in the phase space of the <i>SU</i>(<i>N</i>) Lie group” [J. Chem. Phys. 157, 084105 (2022)] Open
View article: Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics
Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics Open
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
View article: Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group
Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group Open
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism…
View article: Interference Between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities
Interference Between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities Open
Cavity polaritonics is capturing the imagination of the chemistry community because of the novel opportunities it creates to direct chemistry. Electron transfer (ET) reactions are among the simplest reactions, and they also underpin bioene…
View article: Non-adiabatic Mapping Dynamics in the Phase Space of the SU(N) Lie Group
Non-adiabatic Mapping Dynamics in the Phase Space of the SU(N) Lie Group Open
We present the rigorous theoretical framework of the generalized spin mapping representation for non- adiabatic dynamics. This formalism is based on the generators of the su(N) Lie algebra to represent N discrete electronic states, thus pr…
View article: Non-adiabatic Dynamics using the Generators of the su(N) Lie Algebra
Non-adiabatic Dynamics using the Generators of the su(N) Lie Algebra Open
We present the rigorous theoretical framework of the generalized spin mapping representation for non- adiabatic dynamics. This formalism is based on the generators of the su(N) Lie algebra to represent N discrete electronic states, thus pr…
View article: Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics
Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics Open
We present the non-adiabatic Matsubara dynamics, a general framework for computing the time-correlation function (TCF) of electronically non-adiabatic systems. This new formalism is derived based on the generalized Kubo-transformed time-co…
View article: Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics
Non-adiabatic Matsubara Dynamics and Non-adiabatic Ring Polymer Molecular Dynamics Open
We present the non-adiabatic Matsubara dynamics, a general framework for computing the time-correlation function (TCF) of electronically non-adiabatic systems. This new formalism is derived based on the generalized Kubo-transformed time-co…
View article: Ring-Polymer Quantization of Photon Field in Polariton Chemistry
Ring-Polymer Quantization of Photon Field in Polariton Chemistry Open
We use the ring-polymer (RP) representation to quantize the radiation field inside an optical cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to an optical cavity, we demonstrate that the RP quantiza…
View article: Ring-Polymer Quantization of Photon Field in Polariton Chemistry
Ring-Polymer Quantization of Photon Field in Polariton Chemistry Open
We use the ring-polymer (RP) representation to quantize the radiation field inside an optical cavity to investigate polariton quantum dynamics. Using a charge transfer model coupled to an optical cavity, we demonstrate that the RP quantiza…
View article: Coherent State Mapping Ring-Polymer Molecular Dynamics for Non-Adiabatic quantum propagations
Coherent State Mapping Ring-Polymer Molecular Dynamics for Non-Adiabatic quantum propagations Open
We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent …