相关论文: Towards a fully size-consistent method of incremen…

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of…

Slender beam-like structures frequently occur in engineering applications and often interact at discrete locations through joints or connectors. Accurate modeling of such interactions is particularly challenging when different numerical…

As a counterpoint to classical stochastic particle methods for linear diffusion equations, we develop a deterministic particle method for the weighted porous medium equation (WPME) and prove its convergence on bounded time intervals. This…

Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…

Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

A statistical theory of resonant multielectron recombination based on properties of chaotic eigenstates is developed. The level density of many-body states increases exponentially with the number of excited electrons. When the residual…

We study the dynamics of a two-mode Bose-Einstein condensate in the vicinity of a mean-field dynamical instability. Convergence to mean-field theory (MFT), with increasing total number of particles $N$, is shown to be logarithmically slow.…

Modelling random dynamical systems in continuous time, diffusion processes are a powerful tool in many areas of science. Model parameters can be estimated from time-discretely observed processes using Markov chain Monte Carlo (MCMC) methods…

We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…

Motivated by classical vortex blob methods for the Euler equations, we develop a numerical blob method for the aggregation equation. This provides a counterpoint to existing literature on particle methods. By regularizing the velocity field…

We introduce a renormalized Jellium model to calculate the equation of state for charged colloidal suspensions. An almost perfect agreement with Monte Carlo simulations is found. Our self-consistent approach naturally allows to define the…

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…

Mutual information (MI) is one of the most general ways to measure relationships between random variables, but estimating this quantity for complex systems is challenging. Denoising diffusion models have recently set a new bar for density…

We present, for the first time, a detailed theory of high density matter including the entire baryon octet at finite temperature, based on a fully relativistic mean field model with a consistent treatment of exchange (Fock) terms, using the…

Measurement error mitigation (MEM) techniques are postprocessing strategies to counteract systematic read-out errors on quantum computers (QC). Currently used MEM strategies face a tradeoff: methods that scale well with the number of qubits…

We consider the high energy physics unfolding problem where the goal is to estimate the spectrum of elementary particles given observations distorted by the limited resolution of a particle detector. This important statistical inverse…

The coupling effects in multiphysics processes are often neglected in designing multiscale methods. The coupling may be described by a non-positive definite operator, which in turn brings significant challenges in multiscale simulations. In…

A mean field theory of expanding hybrid atom-molecule Bose-Einstein condensates is applied to the recent MPI experiments on ${}^{87}$Rb that demonstrated the formation of ultracold molecules due to Feshbach resonance. The subsequent…

We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower level coupled cluster model. In order to treat large…