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We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body…
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…
The direct deep learning simulation for multi-scale problems remains a challenging issue. In this work, a novel higher-order multi-scale deep Ritz method (HOMS-DRM) is developed for thermal transfer equation of authentic composite materials…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
Traditional machine learning depends on high-precision arithmetic and near-ideal hardware assumptions, which is increasingly challenged by variability in aggressively scaled semiconductor devices. Compute-in-memory (CIM) architectures…
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…
We discuss whether, and under which conditions, it is possible to realize a heat engine simply by dynamically modulating the couplings between the quantum working medium and thermal reservoirs. For that purpose, we consider the paradigmatic…
We present a semi-analytical approach for studying quantum thermal energy transport beyond the weak system-bath coupling regime. Our treatment, which results in a renormalized, effective Hamiltonian model is based on the reaction coordinate…
When dealing with system-reservoir interactions in an open quantum system, such as a photosynthetic light-harvesting complex, approximations are usually made to obtain the dynamics of the system. One question immediately arises: how good…
Classical systems placed in contact with a thermal bath will inevitably equilibrate to a thermal state at the bath temperature. The same is not generally true for open quantum systems, which place additional conditions on the structure of…
In a recent work [10], we have introduced a pressure-robust Hybrid High-Order method for the numerical solution of the incompressible Navier-Stokes equations on matching simplicial meshes. Pressure-robust methods are characterized by error…
Nature, as far as we know, evolves continuously through space and time. Yet the ubiquitous hidden Markov model (HMM)--originally developed for discrete time and space analysis in natural language processing--remains a central tool in…
Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The…
When learning a hidden Markov model (HMM), sequen- tial observations can often be complemented by real-valued summary response variables generated from the path of hid- den states. Such settings arise in numerous domains, includ- ing many…
We present a non-perturbative Hamiltonian mapping method for quantum systems strongly coupled to a quantized field mode (cavity), yielding compact closed-form representations of hybrid light-matter systems. The mapping method builds on an…
Modeling open quantum systems -- quantum systems coupled to a bath -- is of value in condensed matter theory, cavity quantum electrodynamics, nanosciences and biophysics. The real-time simulation of open quantum systems was advanced…
Aims. We present a new radiation hydrodynamics code, called "ARK-RT" which uses a two-moment model with the M1 closure relation for radiative transfer. This code aims at being ready for high-performance computing, on exascale architectures.…
In traditional open quantum systems, the baths are usually traced out so that only the system information is left in the equations of motion. However, recent studies reveal that using only the system degrees of freedom can be insufficient.…
Understanding the dynamics of dissipative quantum systems, particularly beyond the weak coupling approximation, is central to various quantum applications. While numerically exact methods provide accurate solutions, they often lack the…