计算物理
Topology optimization (TO) is a well-established methodology for structural design under user-defined constraints, e.g. minimum volume and maximum stiffness. However, such methods have traditionally been applied to static, deterministic…
Molecular docking is a critical computational strategy in drug design and discovery, but the complex diversity of biomolecular structures and flexible binding conformations create an enormous search space that challenges conventional…
We present a generalization of the discrete Lehmann representation (DLR) to three-point correlation and vertex functions in imaginary time and Matsubara frequency. The representation takes the form of a linear combination of judiciously…
In this paper, we show how kernel-based models for the Koopman generator -- the gEDMD method -- can be used to identify coarse-grained dynamics on reduced variables, which retain the slowest transition timescales of the original dynamics.…
The tensor cross interpolation (TCI) algorithm is a rank-revealing algorithm for decomposing low-rank, high-dimensional tensors into tensor trains/matrix product states (MPS). TCI learns a compact MPS representation of the entire object…
Celeritas is a GPU-optimized MC particle transport code designed to meet the growing computational demands of next-generation HEP experiments. It provides efficient simulation of EM physics processes in complex geometries with magnetic…
Magnetic nanostructures find application in diverse technological domains and their behavior is significantly influenced by long-range dipolar interactions. However, simulating these systems using the traditional Metropolis Monte Carlo…
Deep Neural Networks (DNNs) share important similarities with structural glasses. Both have many degrees of freedom, and their dynamics are governed by a high-dimensional, non-convex landscape representing either the loss or energy,…
The usability of enzymatically induced calcium carbonate precipitation (EICP) as a method for altering porous-media properties, soil stabilization, or biocementation depends on our ability to predict the spatial distribution of the…
Magnetic vortices and skyrmions represent two fundamental classes of topological spin textures in ferromagnetic systems, distinguished by their unique stabilization mechanisms and degrees of freedom. Vortices, characterized by circular…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
This study aims to develop surrogate models for accelerating decision making processes associated with carbon capture and storage (CCS) technologies. Selection of sub-surface $CO_2$ storage sites often necessitates expensive and involved…
The modeling of dynamical systems is essential in many fields, but applying machine learning techniques is often challenging due to incomplete or noisy data. This study introduces a variant of stochastic interpolation (SI) for probabilistic…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
Accurate modeling of nuclear reaction cross-sections is crucial for applications such as hadron therapy, radiation protection, and nuclear reactor design. Despite continuous advancements in nuclear physics, significant discrepancies persist…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…
Physical systems exhibiting hysteresis are increasingly being used in neuromorphic and in-memory computing research. Generally, the resistance switching of devices with rate-independent hysteresis are being investigated for their use as…
A multiscale stochastic-deterministic coupling method is proposed to investigate the complex interactions between turbulent and rarefied gas flows within a unified framework. This method intermittently integrates the general synthetic…