Related papers: Modified-scaled hierarchical equation of motion ap…
Based entirely upon actual experimental observations on electron-phonon coupling, we develop a theoretical framework to show that the lowest energy band of the Fenna- Matthews-Olson (FMO) complex exhibits observable features due to the…
The light-harvesting is a problem of long interest. It becomes active again in recent years stimulated by suggestions of quantum effects in energy transport. Recent experiments found evidence that BChla 1 and BChla 6 are the first to be…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
We investigate on the procedure of extracting a "spectral density" from mixed QM/MM calculations and employing it in open quantum systems models. In particular, we study the connection between the energy gap correlation function extracted…
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…
In this article, we propose an index modulation system suitable for optical communications, where the intensity of the light is modulated along the time, space and frequency dimensions, building a Frequency-Hopping Spatial Multi-Pulse…
To advance hierarchial equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg--Schrodinger scheme with block-matrix implementation on efficient evaluation of nonlinear optical response…
The Fenna-Matthews-Olson (FMO) antennae complex, responsible for light harvesting in green sulfur bacteria, consists of three monomers, each with seven chromophores. Here we show that multiple subsystems of the seven chromophores can…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Photosynthetic antenna complexes achieve high quantum efficiency through exciton transport in coupled pigment networks. Conventional Frenkel-exciton models treat each chromophore as a structureless site and neglect internal electronic…
Many processes of scientific and technological interest are characterized by time scales that render their simulation impossible if one uses present day simulation capabilities. To overcome this challenge a variety of enhanced simulation…
Despite several different measures of efficiency that are applicable to the photosynthetic systems, a precise degree of efficiency of these systems is not completely determined. Introducing an efficient model for the dynamics of…
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent the effects of the bath, the reservoir…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We study the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal…
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…
Energy transfer plays a vital role in many natural and technological processes. In this work, we study the effects of mechanical motion on the excitation transfer through a chain of interacting molecules with application to biological…
We employed femtosecond time- and angle-resolved photoelectron spectroscopy to analyze the response of the electronic structure of the 122 Fe-pnictide parent compounds Ba/EuFe_2As_2 and optimally doped BaFe_{1.85}Co_{0.15}As_2 near the…
For more than 50 years we have known that photosynthetic systems harvest solar energy with almost unit {\it quantum efficiency}. However, recent experimental evidence of {\it quantum coherence} during the excitonic energy transport in…