Related papers: Local master equations bypass the secular approxim…
We introduce a systematic approximation for an efficient evaluation of Born--Markov master equations for steady state transport studies in open quantum systems out of equilibrium: the energy resolved master equation approach. The master…
Relying only on first principles, we derive a master equation of Lindblad form generally applicable for adiabatically time dependent systems. Our analysis shows that the much debated secular approximation can be valid for slowly time…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced-order methods are demanded. Combining these…
Master equations are increasingly popular for the simulation of time-dependent electronic transport in nanoscale devices. Several recent Markovian approaches use "extended reservoirs" - explicit degrees of freedom associated with the…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Away from equilibrium, the properties of open quantum systems depend on the details of their environment. A microscopic derivation of a master equation (ME) is therefore crucial. Of particular interest are Lindblad-type equations, not only…
Quantum thermodynamics with open systems is often based on the quantum optical weak-coupling master equation or on operational repeated interaction models, whereas early works on thermalisation and on decoherence theory were mostly…
The generalized quantum master equation (GQME) approach provides a rigorous framework for deriving the exact equation of motion for any subset of electronic reduced density matrix elements (e.g., the diagonal elements). In the context of…
This work is concerned with the rigorous analysis on the Generalized Multiscale Finite Element Methods (GMsFEMs) for elliptic problems with high-contrast heterogeneous coefficients. GMsFEMs are popular numerical methods for solving flow…
Master equations play a pivotal role in investigating open quantum systems. In particular, the Bloch-Redfield equation stands out due to its relation to a concrete physical environment. However, without further approximations it does not…
The physical significance of the stochastic processes associated to the generalized Gibbs ensembles is scrutinized here with special attention to the thermodynamic fluctuations of small systems. The contact with the environment produces an…
Time-dependent partial differential equations (PDEs) for classic physical systems are established based on the conservation of mass, momentum, and energy, which are ubiquitous in scientific and engineering applications. These PDEs are…
Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties…
We consider a system of fermions with local interactions on a lattice (Hubbard model) and apply a novel extension of the Laplace's method (saddle-point approximation) for evaluating the corresponding partition function. There, we introduce…
We propose a novel Skew Gradient Embedding (SGE) framework for systematically reformulating thermodynamically consistent partial differential equation (PDE) models-capturing both reversible and irreversible processes-as generalized gradient…
Since precisely controlling dissipation in realistic environments is challenging, digital simulation of the Lindblad master equation (LME) is of great significance for understanding nonequilibrium dynamics in open quantum systems. However,…
Models invoking the chemical master equation are used in many areas of science, and, hence, their simulation is of interest to many researchers. The complexity of the problems at hand often requires considerable computational power, so a…
Geothermal energy is a sustainable baseload source recognized for its ability to provide clean energy on a large scale. Advanced Geothermal Systems (AGS) -- offer promising prototypes -- employ a closed-loop vascular layout that runs deep…
We present here a brief overview of our work in developing a convolutionless quantum master equation approach suitable for mesoscopic sized systems. Our final equation can be used in the regimes where the golden rule approach is not…