Computational Physics
This study addresses a challenge of parametrizing a resolution function of the neutron beam from the neutron time of flight facility n_TOF at CERN. A difficulty stems from a fact that a resolution function exhibits rather strong variations…
Many fields of physics use quantum Monte Carlo techniques, but struggle to estimate dynamic spectra via the analytic continuation of imaginary-time quantum Monte Carlo data. One of the most ubiquitous approaches to analytic continuation is…
The Navier Stokes equations (NSEs) are partial differential equations (PDEs) to describe the nonlinear convective motion of fluids and they are computationally expensive to simulate because of their high nonlinearity and variables being…
Dynamic systems have a fundamental relevance in the description of physical phenomena. The search for more accurate and faster numerical integration methods for the resolution of such systems is, therefore, an important topic of research.…
We present a structure-preserving discretization of the hybrid magnetohydrodynamics (MHD)-driftkinetic system for simulations of low-frequency wave-particle interactions. The model equations are derived from a variational principle,…
We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…
Accurately simulating coupled physical processes under uncertainty is essential for reliable modeling and design in performance-critical applications such as combustion systems. Ablative heat shield design, as a specific example of this…
Donor-acceptor pairs (DAPs) in wide-bandgap semiconductors are promising platforms for the realization of quantum technologies, due to their optically controllable, long-range dipolar interactions. Specifically, Al-N DAPs in bulk silicon…
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…
The directed self-assembly (DSA) of block copolymers (BCPs) offers a highly promising approach for the fabrication of contact holes or vertical interconnect access at sub-7nm technology nodes. To fabricate circular holes with precisely…
The mechanical properties of periodic microstructures are pivotal in various engineering applications. Homogenization theory is a powerful tool for predicting these properties by averaging the behavior of complex microstructures over a…
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
This paper introduces a spectral analysis of time-seires data derived from real-time time-dependent density functional theory (TDDFT) using Singular Spectrum Analysis (SSA). TDDFT is a robust method for obtaining molecular excited states…
The thermal conductivity of thin films is commonly estimated using the 3-omega experimental method. When calibrating the test setup, it is customary to use a specimen with a known thermal conductivity for validation. However, when…
This paper is about perfectly electrically conducting structures designed to produce negligible scattered power when exposed to a time-harmonic plane electromagnetic wave. The structures feature cavities capable of concealing objects.…
Understanding how complex systems transition between states requires mapping the energy landscape that governs these changes. Local transition-state networks reveal the barrier architecture that explains observed behaviour and enables…
Frictional sliding contact in hydrodynamic environments can be found in a range of engineering applications. Accurate modeling requires an integrated numerical framework capable of resolving large relative motions, multiphase interactions,…