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For most finite element simulations, boundary-conforming meshes have significant advantages in terms of accuracy or efficiency. This is particularly true for complex domains. However, with increased complexity of the domain, generating a…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Solving quantum many-body systems is one of the most significant regimes where quantum computing applies. Currently, as a hardware-friendly computational paradigms, variational algorithms are often used for finding the ground energy of…
We describe a paradigm for multiscale modeling that combines the Mori-Zwanzig (MZ) formalism of Statistical Mechanics with the Variational Multiscale (VMS) method. The MZ-VMS approach leverages both VMS scale-separation projectors as well…
Boiling is a complex phenomenon where different non-linear physical interactions take place and for which the quantitative modeling of the mechanism involved is not fully developed yet. In the last years, many works have been published…
This paper introduces a novel spatiotemporal feature representation model designed to address the limitations of traditional methods in multidimensional time series (MTS) analysis. The proposed approach converts MTS into one-dimensional…
A generic method to investigate many-body continuous-variable systems is pedagogically presented. It is based on the notion of matrix product states (so-called MPS) and the algorithms thereof. The method is quite versatile and can be…
Comparing with traditional fixed formation for a group of dynamical systems, time-varying formation can produce the following benefits: i) covering the greater part of complex environments; ii) collision avoidance. This paper studies the…
In this paper we show results of numerical simulations for the turbulence in the interstellar medium. These results were obtained using a Riemann solver-free numerical scheme for high-Mach number hyperbolic equations. Here we especially…
Latent force models (LFMs) are hybrid models combining mechanistic principles with non-parametric components. In this article, we shall show how LFMs can be equivalently formulated and solved using the state variable approach. We shall also…
Inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific…
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…
For classical system under constant composition, macroscopic structure in thermodynamically equilibrium state can be determined through the so-called canonical average, including sum over possible microscopic states on phase space. Although…
Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a…
This paper introduces a theory of Thermodynamic Formalism for Iterated Function Systems with Measures (IFSm). We study the spectral properties of the Transfer and Markov operators associated to a IFSm. We introduce variational formulations…
One of the most fundamental problems in quantum many-body physics is the characterization of correlations among thermal states. Of particular relevance is the thermal area law, which justifies the tensor network approximations to thermal…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of hopping imbalance. Our analysis is based on dynamical mean-field theory (DMFT) and its real-space…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model fluids with excluded volume effects. This is achieved through the use of biased stochastic multi-particle collisions which…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…