Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
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 …

Simulating chemistry on bosonic quantum devices

R Dutta, DGA Cabral, N Lyu, NP Vu… - Journal of Chemical …, 2024 - ACS Publications
Bosonic quantum devices offer a novel approach to realize quantum computations, where
the quantum two-level system (qubit) is replaced with the quantum (an) harmonic oscillator …

Delocalized excitons in natural light-harvesting complexes

SJ Jang, B Mennucci - Reviews of Modern Physics, 2018 - APS
Natural organisms such as photosynthetic bacteria, algae, and plants employ complex
molecular machinery to convert solar energy into biochemical fuel. An important common …

[HTML][HTML] Generalized spin map** for quantum-classical dynamics

JE Runeson, JO Richardson - The Journal of chemical physics, 2020 - pubs.aip.org
We recently derived a spin-map** approach for treating the nonadiabatic dynamics of a
two-level system in a classical environment [JE Runeson and JO Richardson, J. Chem …

Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

AJ Dominic III, S Cao, A Montoya-Castillo… - Journal of the …, 2023 - ACS Publications
Conformational changes underpin function and encode complex biomolecular mechanisms.
Gaining atomic-level detail of how such changes occur has the potential to reveal these …

[HTML][HTML] Spin-map** approach for nonadiabatic molecular dynamics

JE Runeson, JO Richardson - The Journal of chemical physics, 2019 - pubs.aip.org
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular
systems with two coupled electronic states. Employing a quantum-mechanically exact …

Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations

AJ Dominic III, T Sayer, S Cao, TE Markland… - Proceedings of the …, 2023 - pnas.org
The ability to predict and understand complex molecular motions occurring over diverse
timescales ranging from picoseconds to seconds and even hours in biological systems …

Quantum dynamics of exciton transport and dissociation in multichromophoric systems

W Popp, D Brey, R Binder… - Annual review of physical …, 2021 - annualreviews.org
Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization,
nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to …

Explaining the efficiency of photosynthesis: Quantum uncertainty or classical vibrations?

JE Runeson, JE Lawrence, JR Mannouch… - The Journal of …, 2022 - ACS Publications
Photosynthetic organisms are known to use a mechanism of vibrationally assisted exciton
energy transfer to efficiently harvest energy from light. The importance of quantum effects in …

Tensor-train thermo-field memory kernels for generalized quantum master equations

N Lyu, E Mulvihill, MB Soley, E Geva… - Journal of Chemical …, 2023 - ACS Publications
The generalized quantum master equation (GQME) approach provides a rigorous
framework for deriving the exact equation of motion for any subset of electronic reduced …