相关论文: Dimension-free path-integral molecular dynamics wi…
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory.…
This work presents a Discrete de Rham (DDR) numerical scheme for solving linear elasticity problems on general polyhedral meshes, with a focus on preventing volumetric locking in the quasi-incompressible regime. The method is formulated as…
The Lindblad equation determines the time evolution of the density operator of open quantum systems. While valid for any system size, its use is, in practice, restricted to prototype/surrogate models with the aim of tackling specific…
In this manuscript, we present a novel approach for sampling from a continuous multivariate probability distribution, which may either be explicitly known (up to a normalization factor) or represented via empirical samples. Our method…
A semi-grand-canonical Monte Carlo algorithm is employed in conjunction with the bond fluctuation model to investigate the critical properties of an asymmetric binary (AB) polymer mixture. By applying the equal peak-weight criterion to the…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
Metric embeddings are a widely used method in algorithm design, where generally a ``complex'' metric is embedded into a simpler, lower-dimensional one. Historically, the theoretical computer science community has focused on bi-Lipschitz…
The absorbing-state transition in the three-dimensional contact process with and without quenched randomness is investigated by means of Monte-Carlo simulations. In the clean case, a reweighting technique is combined with a careful…
Reconstructing continuous state trajectories of chaotic dynamical systems from sparse, noisy observations remains a fundamental open problem in nonlinear science. We introduce the Physics-Informed Diffusion Model with Dormand-Prince…
We extend the recently introduced divergence-conforming immersed boundary (DCIB) method [1] to fluid-structure interaction (FSI) problems involving closed co-dimension one solids. We focus on capsules and vesicles, whose discretization is…
We present a non-trivial integration of dimension-independent likelihood-informed (DILI) MCMC (Cui, Law, Marzouk, 2016) and the multilevel MCMC (Dodwell et al., 2015) to explore the hierarchy of posterior distributions. This integration…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…
This paper presents an approach to enhance volume conservation in the immersed boundary (IB) method by using regularized delta functions derived from composite B-splines. The conventional IB method, while effective for fluid-structure…
To reduce complexity and achieve scalable performance in high-dimensional black-box settings, we propose a distributed method for nonconvex derivative-free optimization of continuous variables with an additively separable objective, subject…
We analyze, theoretically and empirically, the performance of generative diffusion models based on \emph{blind denoisers}, in which the denoiser is not given the noise amplitude in either the training or sampling processes. Assuming that…
High-order partial differential equations (PDEs) require derivative regularity that standard $C^0$ finite element infrastructures do not directly provide on unstructured meshes. We propose a mesh-intrinsic generalized finite element method…
Machine-learned interatomic potentials (MLIPs) are increasingly used to replace computationally demanding electronic-structure calculations to model matter at the atomic scale. The most commonly used model architectures are constrained to…
Pipeline parallelism is one of the key components for large-scale distributed training, yet its efficiency suffers from pipeline bubbles which were deemed inevitable. In this work, we introduce a scheduling strategy that, to our knowledge,…