Related papers: Comparison between explicit and implicit discretiz…
Hybrid high-order (HHO) methods are numerical methods characterized by several interesting properties such as local conservativity, geometric flexibility and high-order accuracy. Here, HHO schemes are studied for the space…
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrational spectra, as well as the energy transfer processes between…
In order to simulate open quantum systems, many approaches (such as Hamiltonian-based solvers in dynamical mean-field theory) aim for a reproduction of a desired environment spectral density in terms of a discrete set of bath states,…
Modern heterogeneous computing architectures, which couple multi-core CPUs with discrete many-core GPUs (or other specialized hardware accelerators), enable unprecedented peak performance and energy efficiency levels. Unfortunately, though,…
For a system strongly coupled to a heat bath, the quantum coherence of the system and the heat bath plays an important role in the system dynamics. This is particularly true in the case of non-Markovian noise. We rigorously investigate the…
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 this paper we design discrete port-Hamiltonian systems systematically in two different ways, by applying discrete gradient methods and splitting methods respectively. The discrete port-Hamiltonian systems we get satisfy a discrete notion…
In this work we propose a series-expansion thermal tensor network (SETTN) approach for efficient simulations of quantum lattice models. This continuous-time SETTN method is based on the numerically exact Taylor series expansion of…
In this article, we explore the dissipation dynamics of a strongly coupled multidimensional system in contact with a Markovian bath following a system-bath approach. We use in this endeavour the recently developed stochastic…
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…
The Hierarchical Equations of Motion (HEOM) method has become one of the cornerstones in the simulation of open quantum systems and their dynamics. It is commonly referred to as a non-perturbative method. Yet, there are certain instances,…
We present a flexible discretization technique for computational models of thin tubular networks embedded in a bulk domain, for example a porous medium. These systems occur in the simulation of fluid flow in vascularized biological tissue,…
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…
The time evolution in open quantum systems, such as a molecular aggregate in contact with a thermal bath, still poses a complex and challenging problem. The influence of the thermal noise can be treated using a plethora of schemes, several…
A framework for exponential time discretization of the multilayer rotating shallow water equations is developed in combination with a mimetic discretization in space. The method is based on a combination of existing exponential time…
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…
We present a theoretical framework to investigate quantum thermodynamic processes under non-Markovian system-bath interactions on the basis of the hierarchical equations of motion (HEOM) approach, which is convenient to carry out…
The combinations of machine learning with ab initio methods have attracted much attention for their potential to resolve the accuracy-efficiency dilemma and facilitate calculations for large-scale systems. Recently, equivariant message…
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…
For the simulation of equilibrium states and finite-temperature response functions of strongly-correlated quantum many-body systems, we compare the efficiencies of two different approaches in the framework of the density matrix…