计算物理
Quantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the environment. In this paper, we propose the…
The Molten Salt Fast Reactor (MSFR) has the particularity that the coolant is also the fuel, which tightens the coupling between neutronics and thermal hydraulics as the fuel circulates through the primary system. Therefore, developing…
Fast and reliable surrogate models are critical for optimization, control and uncertainty analysis in geological carbon-storage projects, yet high-fidelity multiphase simulators remain too expensive. Dynamic Mode Decomposition (DMD) offers…
Many real-world dynamic systems, both natural and artificial, are understood to be performing computations. For artificial dynamic systems, explicitly designed to perform computation - such as digital computers - by construction, we can…
We introduce just-in-time (JIT) compilation to the integral kernels for Gaussian-type orbitals (GTOs) to enhance the efficiency of electron repulsion integral computations. For Coulomb and exchange (JK) matrices, JIT-based algorithms yield…
An arbitrary Lagrangian--Eulerian finite element method and numerical implementation for curved and deforming lipid membranes is presented here. The membrane surface is endowed with a mesh whose in-plane motion need not depend on the…
We propose an improved method for estimating partial differential equations and delay partial differential equations from data, using Bayesian optimization and the Bayesian information criterion to automatically find suitable…
M\"ossbauer spectroscopy is a technique employed to investigate the microscopic properties of materials using transitions between energy levels in the nuclei. Conventionally, in synchrotron-radiation-based M\"ossbauer spectroscopy, the…
Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their…
This paper introduces a distillation framework for an ensemble of entropy-optimal Sparse Probabilistic Approximation (eSPA) models, trained exclusively on satellite-era observational and reanalysis data to predict ENSO phase up to 24 months…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
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,…