Computational Physics
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
Photochromic materials enable dynamic optical modulation through reversible transitions between distinct absorption states, with broad potential for smart windows, adaptive optics, and reconfigurable photonic devices. Micron-scale…
We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…
This work introduces a neural operator based surrogate modeling framework for neutron transport computation. Two architectures, the Deep Operator Network (DeepONet) and the Fourier Neural Operator (FNO), were trained for fixed source…
Simulating granular materials composed of non-spherical particles remains a major challenge in discrete element method (DEM) simulations due to the complexity of contact detection and rotational dynamics, rendering large-scale simulations…
Accurate and efficient solutions of spatiotemporal partial differential equations (PDEs), such as phase-field models, are fundamental for understanding interfacial dynamics and microstructural evolution in materials science and fluid…
The Fission Matrix method is used to perform fast and still accurate neutronics simulations. It relies on precalculated databases obtained through a Monte Carlo simulation. To represent every state of the reactor, multiple databases are…
We extend the recently developed entropic and conservative variance reduction framework [M. Sadr, N. G. Hadjiconstantinou, A variance-reduced direct Monte Carlo simulation method for solving the Boltzmann equation over a wide range of…
In this paper, we present a finite element method (FEM) framework enhanced by an operator-adapted wavelet decomposition algorithm designed for the efficient analysis of multiscale electromagnetic problems. Usual adaptive FEM approaches,…
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of…
Can geometry alone reshape equilibrium? Cascaded nanofluidic chambers show complex accumulation patterns, traditionally attributed to geometric diode effects. We use 3D molecular dynamics to decouple funnel rectification from boundary…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
The kinetics and dynamics of drug-protein binding and dissociation are crucial to understanding drug absorption and metabolism. Despite advances in artificial intelligence (AI) tools for drug-protein interaction studies, existing training…
We present a robust and scalable solver for direct-forcing immersed boundary simulations, based on a preconditioned SIMPLE algorithm. The method applies block elimination to the pressure-force coupled system, and utilizes the discrete…
We propose a numerical method for kinetic plasma simulation in which the phase-space distribution function is represented by a low-rank tensor network with an adaptive level of compression. The Vlasov-Poisson system is advanced using Strang…
Assessing the time scale of biological processes using molecular dynamics (MD) simulations with sufficient statistical accuracy is a challenging task, as processes are often rare and/or slow events, which may extend largely beyond the time…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
Employing both electrodynamics coupled with molecular dynamics (ED-MD) simulations for atomistic models and the dynamic instability theory of electrocapillary wave, we investigate the structure evolutions and thermal runaway process of Cu,…
Atomistic simulations provide valuable insights into the physical processes governing material behavior. However, their applicability is fundamentally constrained by the limited time scales accessible to brute-force simulations. This…
In this work, we derive a new model for immiscible two-layer gas-liquid stratified flows in pipes with general cross sections. The bottom layer is occupied by an incompressible fluid in liquid phase with hydrodynamics based on a hydrostatic…