相关论文: Revised Periodic Boundary Conditions: Fundamentals…

We have investigated several ultra-thin copper nanobridges between supporting layers using a classical molecular dynamics simulation and a many-body potential function of the second-moment approximation of tight-binding scheme. This…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

3D-0D coupled flow models are widely used across many application fields but remain challenging to solve. Implicit coupling introduces non-local terms, whereas explicit coupling results in only conditionally stable schemes. Furthermore,…

The divergence condition is reformulated in the scaled boundary coordinates so as to prevent the spurious solutions in the finite element formulation.

Seismic imaging is a computationally demanding and data-intensive activity in the oil and gas industry. Reverse Time Migration (RTM) used in seismic applications needs to store the forward-propagated wavefield (or source wavefield) on disk.…

Geophysical and astrophysical fluid flows are typically driven by buoyancy and strongly constrained at large scales by planetary rotation. Rapidly rotating Rayleigh-B\'enard convection (RRRBC) provides a paradigm for experiments and direct…

This article introduces a new physics-guided Machine Learning framework, with which we solve the generally non-invertible, ill-conditioned problems through an analytical approach and constrain the solution to the approximate inverse with…

The $P_1$--nonconforming quadrilateral finite element space with periodic boundary condition is investigated. The dimension and basis for the space are characterized with the concept of minimally essential discrete boundary conditions. We…

Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…

Recently, the Shifted Boundary Method (SBM) was proposed within the class of unfitted (or immersed, or embedded) finite element methods. By reformulating the original boundary value problem over a surrogate (approximate) computational…

We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…

Neural operators have emerged as powerful surrogates for the solution of partial differential equations (PDEs), yet their ability to handle general, highly variable boundary conditions (BCs) remains limited. Existing approaches often fail…

We present a variant of the recently developed quantum corrected model (QCM) for plasmonic nanoparticles [Nature Commun. 3, 825 (2012)] using non-local boundary conditions. The QCM accounts for electron tunneling in narrow gap regions of…

The classical and quantum simulation of lattice gauge theories (LGTs) with Lie groups is hindered by the infinite-dimensional Hilbert space of gauge degrees of freedom. In a recent work [Phys. Rev. X 15, 031065 (2025)], we introduced a new…

Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…

Restricted Boltzmann machines (RBMs) are powerful machine learning models, but learning and some kinds of inference in the model require sampling-based approximations, which, in classical digital computers, are implemented using expensive…

The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…

Accurate modeling of boundary conditions is crucial in computational physics. The ever increasing use of neural networks as surrogates for physics-related problems calls for an improved understanding of boundary condition treatment, and its…

We developed a micromagnetic method for modeling magnetic systems with periodic boundary conditions along an arbitrary number of dimensions. The main feature is an adaptation of the Ewald summation technique for evaluation of long-range…

We introduce a direct method allowing to solve numerically inverse type problems for linear hyperbolic equations. We first consider the reconstruction of the full solution of the wave equation posed in $\Omega\times (0,T)$ - $\Omega$ a…