相关论文: libMBD: A general-purpose package for scalable qua…

This thesis develops a general theoretical and numerical framework for achieving high-contrast atom interferometry based on double Bragg diffraction (DBD). While DBD offers intrinsic symmetry, reduced sensitivity to internal-state…

Open quantum systems host a wide range of intriguing phenomena, yet their simulation on well-controlled quantum devices is challenging, owing to the exponential growth of the Hilbert space and the inherently non-unitary nature of the…

An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…

Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…

We present an updated version of the AFMPB package for fast calculation of molecular solvation-free energy. The main feature of the new version is the successful adoption of the DASHMM library, which enables AFMPB to operate on distributed…

The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…

Galactic dust emission is often accounted for in cosmic microwave background (CMB) analyses by fitting a simple two-parameter modified blackbody (MBB) model in each pixel, which nominally accounts for the temperature and opacity of the…

This work develops a multiscale solution decomposition (MSD) method for nonlocal-in-time problems to separate a series of known terms with multiscale singularity from the original singular solution such that the remaining unknown part…

Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more than a decade ago, this method remains broadly unexplored and,…

Affine Body Dynamics (ABD) within the Incremental Potential Contact (IPC) framework provides accurate simulation of extremely stiff solids exhibiting near-rigid behavior, with strict non-penetration guarantees. However, IPC's globally…

We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…

Many-body localization (MBL) describes a quantum phase where an isolated interacting system subject to sufficient disorder displays non-ergodic behavior, evading thermal equilibrium that occurs under its own dynamics. Previously, the…

We describe the computational infrastructure for end-to-end Bayesian CMB analysis implemented by the BeyondPlanck collaboration. This code is called commander3, and provides a statistically consistent framework for global analysis of CMB…

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however…

Interactions between objects can be classified as fundamental or emergent. Fundamental interactions are either extremely short-range or decay inversely with the separation distance, such as the Coulomb potential between charges or the…

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely…

Multimodal representation alignment is pivotal for large language models and robotics. Traditional methods are often hindered by cross-modal information discrepancies and data scarcity, leading to suboptimal alignment spaces that overlook…

Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…

This paper presents a general and robust method for the fluid-structure interaction of membranes and shells undergoing large displacement and large added-mass effects by coupling an immersed-boundary method with a shell finite-element…

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…