Computational Physics
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
We investigate the convergence behavior of the extended dynamic mode decomposition for constructing a discretization of the continuity equation associated with the Lorenz equations using a nonlinear dictionary of over 1,000,000 terms. The…
We report our experiences for the development of a neighborhood algorithm implemented via tree-codes to optimize the performance of a discrete element method (DEM) for convex polytopes. Our implementation of the two-dimensional tree code…
Atomic heating is a fundamental phenomenon governed by the thermal spike effect during energetic deposition. This work presented another insight into thermal spike using a coupled classical oscillator model instead of a typical heat…
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases…
Ultrasmall nanodiamonds (USNDs) are promising platforms for fluorescent and quantum sensing applications. Here we present first-principles electronic structure calculations of color centers in USNDs, specifically the nitrogen-vacancy (NV-)…
This contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the committor function. The proposed path-committor-consistent…
For a number of applications like low-source reactor start-up or neutron coincidence counting it is necessary to take into account the stochastic nature of neutron transport and go beyond the average neutron density, which is solution of a…
Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…
We propose a general framework for differentiating shapes represented in binary images with respect to their parameters. This framework functions as an automatic differentiation tool for shape parameters, generating both binary density maps…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…
Modeling of collisionless galactic systems is based on the N-body model, which requires large computational resources due to the long-range nature of gravitational forces. The most common method for calculating gravity is the TreeCode…
The spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical interactions inherent in powder materials.…
Most recently, some substitutional solute atoms in {\alpha}-Ti have been predicted to occupy unexpectedly the low-symmetry (LS) positions away from the high-symmetry (HS) lattice site, which was speculated to result in enhanced solid…
The goal of this work is to investigate the capability of a neural operator (DeepONet) to accurately capture the complex deformation of a platelet's membrane under shear flow. The surrogate model approximated by the neural operator predicts…
A simulation workflow has been developed to study dark current (DC) radiation effects using ACE3P and Geant4. The integrated workflow interfaces particle data transfer and geometry between the electromagnetic (EM) cavity simulation code…
The Monte Carlo differential operator sampling method is applied to the computation of sensitivity coefficients of unresolved resonance probability table cross sections. Three new analytical benchmarks for verifying unresolved resonance…
The paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled as inverse-power laws with respect to the…
A general approach for transforming phase field equations into generalized curvilinear coordinates is proposed in this work. The proposed transformation can be applied to isotropic, non-isotropic, and curvilinear grids without adding any…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…