Coherence in Chemistry: Foundations and Frontiers
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 …
unsurprising that coherence has deep connections with the most contemporary issues in …
Intramolecular vibrations in excitation energy transfer: Insights from real-time path integral calculations
Excitation energy transfer (EET) is fundamental to many processes in chemical and
biological systems and carries significant implications for the design of materials suitable for …
biological systems and carries significant implications for the design of materials suitable for …
PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-) system+ bath dynamics
This paper reports the release of PATHSUM, a new software suite of state-of-the-art path
integral methods for studying the dynamics of single or extended systems coupled to …
integral methods for studying the dynamics of single or extended systems coupled to …
[HTML][HTML] B800-to-B850 relaxation of excitation energy in bacterial light harvesting: All-state, all-mode path integral simulations
We report fully quantum mechanical simulations of excitation energy transfer within the
peripheral light harvesting complex (LH2) of Rhodopseudomonas molischianum at room …
peripheral light harvesting complex (LH2) of Rhodopseudomonas molischianum at room …
Coherence maps and flow of excitation energy in the bacterial light harvesting complex 2
We present and analyze coherence maps [J. Phys. Chem. B 2022, 126, 9361− 9375] to
investigate the quantum coherences that are created, sustained, and damped by vibrational …
investigate the quantum coherences that are created, sustained, and damped by vibrational …
A multisite decomposition of the tensor network path integrals
A Bose, PL Walters - The Journal of Chemical Physics, 2022 - pubs.aip.org
Tensor network decompositions of path integrals for simulating open quantum systems have
recently been proven to be useful. However, these methods scale exponentially with the …
recently been proven to be useful. However, these methods scale exponentially with the …
Multistate reaction coordinate model for charge and energy transfer dynamics in the condensed phase
Constructing multistate model Hamiltonians from all-atom electronic structure calculations
and molecular dynamics simulations is crucial for understanding charge and energy transfer …
and molecular dynamics simulations is crucial for understanding charge and energy transfer …
Two-tier modular anharmonic small matrix path integral with composite spin-boson baths
N Makri - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The anharmonic small matrix path integral (anh-SMatPI) algorithm is adapted to composite
environments, where each anharmonic bath unit couples to the system and to its own …
environments, where each anharmonic bath unit couples to the system and to its own …
Real-time path integral simulation of exciton-vibration dynamics in light-harvesting bacteriochlorophyll aggregates
The mechanism of excitation energy transfer in photoexcited bacteriochlorophyll (BChl)
aggregates poses intriguing questions, which have important implications for the observed …
aggregates poses intriguing questions, which have important implications for the observed …
Efficient quantum dynamics simulations of complex molecular systems: A unified treatment of dynamic and static disorder
MF Gelin, A Velardo, R Borrelli - The Journal of Chemical Physics, 2021 - pubs.aip.org
We present a unified and highly numerically efficient formalism for the simulation of quantum
dynamics of complex molecular systems, which takes into account both temperature effects …
dynamics of complex molecular systems, which takes into account both temperature effects …