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We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
Several Bayesian estimation based heuristics have been developed to perform quantum state tomography (QST). Their ability to quantify uncertainties using region estimators and include a priori knowledge of the experimentalists makes this…
In this study, we propose Shortcut Fine-Tuning (SFT), a new approach for addressing the challenge of fast sampling of pretrained Denoising Diffusion Probabilistic Models (DDPMs). SFT advocates for the fine-tuning of DDPM samplers through…
In this paper, a stochastic Hamiltonian formulation (SHF) is proposed and applied to dissipative particle dynamics (DPD) simulations. As an extension of Hamiltonian dynamics to stochastic dissipative systems, the SHF provides necessary…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
For several decades now, Bayesian inference techniques have been applied to theories of particle physics, cosmology and astrophysics to obtain the probability density functions of their free parameters. In this study, we review and compare…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Due to their cost, experiments for inertial confinement fusion (ICF) heavily rely on numerical simulations to guide design. As simulation technology progresses, so too can the fidelity of models used to plan for new experiments. However,…
We present an algorithm for producing discrete distributions with a prescribed nearest-neighbor distance function. Our approach is a combination of quasi-Monte Carlo (Q-MC) methods and weighted Riesz energy minimization: the initial…
The infinite Density Matrix Renormalisation Group (iDMRG) algorithm is a highly successful numerical algorithm for the study of low-dimensional quantum systems, and is also frequently used to initialise the more popular finite DMRG…
Stochastic reduced-order modeling based on time-dependent bases (TDBs) has proven successful for extracting and exploiting low-dimensional manifold from stochastic partial differential equations (SPDEs). The nominal computational cost of…
Key part of robotics, augmented reality, and digital inspection is dense 3D reconstruction from depth observations. Traditional volumetric fusion techniques, including truncated signed distance functions (TSDF), enable efficient and…
For uncertainty propagation of highly complex and/or nonlinear problems, one must resort to sample-based non-intrusive approaches [1]. In such cases, minimizing the number of function evaluations required to evaluate the response surface is…
In this paper we introduce Farthest Sampling Segmentation (FSS), a new method for segmentation of triangulated surfaces, which consists of two fundamental steps: the computation of a submatrix $W^k$ of the affinity matrix $W$ and the…
Shell structures with a high stiffness-to-weight ratio are desirable in various engineering applications. In such scenarios, topology optimization serves as a popular and effective tool for shell structures design. Among the topology…
We describe an approximation to the in-medium similarity renormalization group (IMSRG) method in which we include the effects of intermediate three-body operators arising within nested commutators. As an initial step, we present the…
Solving partial differential equations (PDEs) on fine spatio-temporal scales for high-fidelity solutions is critical for numerous scientific breakthroughs. Yet, this process can be prohibitively expensive, owing to the inherent complexities…
We study invariant sets and measures generated by iterated function systems defined on countable discrete spaces that are uniform grids of a finite dimension. The discrete spaces of this type can be considered as models of spaces in which…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…