Related papers: A Projection-based Reduced-order Method for Electr…
In recent years, large-scale numerical simulations played an essential role in estimating the effects of explosion events in urban environments, for the purpose of ensuring the security and safety of cities. Such simulations are…
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…
We investigate the optical response of a charge-transfer complex in a condensed phase driven by an external laser field. Our model includes an instantaneous short-range Coulomb interaction and a local optical vibrational mode described by…
The effects of long-range interactions in quantum transport are still largely unexplored, mainly due to the difficulty of devising efficient embedding schemes. In this work we present a substantial progress in the interacting resonant level…
In this paper we explore how concepts of high-dimensional data compression via random projections onto lower-dimensional spaces can be applied for tractable simulation of certain dynamical systems modeling complex interactions. In such…
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…
The Coulomb interaction between the two protons is included in the calculation of proton-deuteron elastic scattering, radiative proton-deuteron capture and two-body electromagnetic disintegration of ${}^3\mathrm{He}$. The hadron dynamics is…
We introduce optimization-based full-order and reduced-order formulations of fluid structure interaction problems. We study the flow of an incompressible Newtonian fluid which interacts with an elastic body: we consider an arbitrary…
Quantum systems with engineered Hamiltonians can be used as simulators of many-body physics problems to provide insights beyond the capabilities of classical computers. Semiconductor gate-defined quantum dot arrays have emerged as a…
A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor)…
Using numerical simulations we studied the long time relaxation of the hopping conductivity. Even though no modern computation is able to simulate the behavior of a large size system over minutes or hours so as to observe the relaxation,…
We introduce a new discrete-ordinate scheme for solving the general relativistic Boltzmann transport equation in the context of core-collapse supernovae. Our algorithm avoids the need to spell out the complicated advection terms in energy…
Physics-based models often involve large systems of parametrized partial differential equations, where design parameters control various properties. However, high-fidelity simulations of such systems on large domains or with high grid…
An approach to derive low-complexity models describing thermal radiation for the sake of simulating the behavior of electric arcs in switchgear systems is presented. The idea is to approximate the (high dimensional) full-order equations,…
Hamiltonian particle-based simulations of plasma dynamics are inherently computationally intensive, primarily due to the large number of particles required to obtain accurate solutions. This challenge becomes even more acute in many-query…
Using renormalization group methods, we develop a rigorous coarse-grained representation of the dissipative dynamics of quantum excitations propagating inside open macromolecular systems. We show that, at very low spatial resolution, this…
Rapid simulations of advection-dominated problems are vital for multiple engineering and geophysical applications. In this paper, we present a long short-term memory neural network to approximate the nonlinear component of the reduced-order…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
We present an interpolative method for describing coherent transport through an interacting quantum dot. The idea of the method is to construct an approximate electron self-energy which becomes exact both in the limits of weak and strong…
We study the relaxation of a non-equilibrium carrier distribution under the influence of the electron-electron interaction in the presence of disorder. Based on the Anderson model, our Hamiltonian is composed from a single particle part…