相关论文: More accurate and efficient bath spectral densitie…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Two-dimensional spectroscopy (2DS) is a powerful ultrafast technique for probing electronic and vibrational dynamics in complex microscopic systems. Extracting detailed information on system dynamics and system-bath interactions from 2DS…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
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…
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such a case, it can be interesting to focus only on a few degrees of freedom and to model…
The dynamics of a wide range of technologically important quantum systems are dominated by their interaction with just a few environmental modes. Such highly structured environments give rise to long-lived bath correlations that induce…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
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…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
Computing the exact dynamics of many-body quantum systems becomes intractable as system size grows. Here, we present a symmetry-based method that provides an exponential reduction in the complexity of a broad class of such problems…
To describe non-equilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the…
Out-of-equilibrium fermionic quantum impurity models (QIM), describing a small interacting system coupled to a continuous fermionic bath, play an important role in condensed matter physics. Solving such models is a computationally demanding…
Gaussian baths are widely used to model non-Markovian environments, yet the cost of accurate simulation at long times remains poorly understood, especially when spectral densities exhibit nonanalytic behavior as in a range of realistic…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
The ultrafast quantum dynamics of photophysical processes in complex molecules is an extremely challenging computational problem with a wide variety of fascinating applications in quantum chemistry and biology. Inspired by recent…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
In the dynamics of driven impurity models, there is a fundamental asymmetry between the processes of emission and absorption of environment excitations: most of the emitted excitations are rapidly and irreversibly scattered away, and only a…
We present a comprehensive theory for a novel method to discretize the spectral density of a bosonic heat bath, as introduced in [H. Takahashi and R. Borrelli, J. Chem. Phys. \textbf{161}, 151101 (2024)]. The approach leverages a low-rank…