Spin–phonon coupling and magnetic relaxation in single-molecule magnets

JGC Kragskow, A Mattioni, JK Staab, D Reta… - Chemical Society …, 2023 - pubs.rsc.org
Electron–phonon coupling is important in many physical phenomena, eg photosynthesis,
catalysis and quantum information processing, but its impacts are difficult to grasp on the …

Theoretical modeling of singlet fission

D Casanova - Chemical reviews, 2018 - ACS Publications
Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

Coherent quantum annealing in a programmable 2,000 qubit Ising chain

AD King, S Suzuki, J Raymond, A Zucca, T Lanting… - Nature Physics, 2022 - nature.com
Quantum simulation has emerged as a valuable arena for demonstrating and understanding
the capabilities of near-term quantum computers,–. Quantum annealing, has been …

Quantum‐classical path integral evaluation of reaction rates with a near‐equilibrium flux formulation

A Bose, N Makri - International Journal of Quantum Chemistry, 2021 - Wiley Online Library
Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

All-mode quantum–classical path integral simulation of bacteriochlorophyll dimer exciton-vibration dynamics

A Bose, N Makri - The Journal of Physical Chemistry B, 2020 - ACS Publications
We use the quantum–classical path integral (QCPI) methodology to report numerically exact,
fully quantum mechanical results for the exciton-vibration dynamics in the …

Dynamics of non-Markovian open quantum systems

I De Vega, D Alonso - Reviews of Modern Physics, 2017 - APS
Open quantum systems (OQSs) cannot always be described with the Markov approximation,
which requires a large separation of system and environment time scales. An overview is …

[HTML][HTML] Non-equilibrium reactive flux: A unified framework for slow and fast reaction kinetics

A Bose, N Makri - The Journal of Chemical Physics, 2017 - pubs.aip.org
The flux formulation of reaction rate theory is recast in terms of the expectation value of the
reactive flux with an initial condition that corresponds to a non-equilibrium, factorized …

Quantum information and algorithms for correlated quantum matter

K Head-Marsden, J Flick, CJ Ciccarino… - Chemical …, 2020 - ACS Publications
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

Decoherence-induced surface hopping

HM Jaeger, S Fischer, OV Prezhdo - The Journal of chemical physics, 2012 - pubs.aip.org
A simple surface hopping method for nonadiabatic molecular dynamics is developed. The
method derives from a stochastic modeling of the time-dependent Schrödinger and master …

Coherence in energy transfer and photosynthesis

A Chenu, GD Scholes - Annual review of physical chemistry, 2015 - annualreviews.org
Ultrafast energy transfer is used to transmit electronic excitation among the many molecules
in photosynthetic antenna complexes. Recent experiments and theories have highlighted …