Related papers: Machine learning for excitation energy transfer dy…
One of the approaches used to solve for the dynamics of open quantum systems is the hierarchical equations of motion (HEOM). Although it is numerically exact, this method requires immense computational resources to solve. The objective here…
Excitonic models of light-harvesting complexes, where the vibrational degrees of freedom are treated as a bath, are commonly used to describe the motion of the electronic excitation through a molecule. Recent experiments point toward the…
Time- and frequency resolved optical signals provide insights into the properties of light harvesting molecular complexes, including excitation energies, dipole strengths and orientations, as well as in the exciton energy flow through the…
An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
An iterative approach is introduced, which allows the efficient solution of the hierarchical equations of motion (HEOM) for the steady state of open quantum systems. The approach combines the method of matrix equations with an efficient…
The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a…
Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics.…
We develop a general approach for monitoring and controlling evolution of open quantum systems. In contrast to the master equations describing time evolution of density operators, here, we formulate a dynamical equation for the evolution of…
Time-resolved spectroscopy provides the main tool for analyzing the dynamics of excitonic energy transfer in light-harvesting complexes. To infer time-scales and effective coupling parameters from experimental data requires to develop…
The hierarchical equations of motion (HEOM) theory is one of the standard methods to rigorously describe open quantum dynamics coupled to harmonic environments. Such a model is used to capture non-Markovian and non-perturbative effects of…
The hierarchical equations of motion (HEOM) for a generalized quantum dissipative system is rigorously constructed in the frameworks of two different stochastic dynamical descriptions, i.e., the non-Markovian quantum state diffusion…
Optimal control theory is implemented with fully converged hierarchical equations of motion (HEOM) describing the time evolution of an open system density matrix strongly coupled to the bath in a spin-boson model. The populations of the…
The photon flux resulting from high-energy electron beam interactions with high field systems, such as in the upcoming FACET-II experiments at SLAC National Accelerator Laboratory, may give deep insight into the electron beam's underlying…
Over the last two decades, the hierarchical equations of motion (HEOM) of Tanimura and Kubo have become the equation of motion-based tool for numerically exact calculations of system-bath problems. The HEOM is today generalized to many…
The hierarchical equations of motion (HEOM) method is a numerically exact open quantum system dynamics approach. The method is rooted in an exponential expansion of the bath correlation function, which in essence strategically reshapes a…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
In power system dynamic simulation, up to 90% of the computational time is devoted to solve the network equations, i.e., a set of linear equations. Traditional approaches are based on sparse LU factorization, which is inherently sequential.…