相关论文: Systematically Improvable Tensor Hypercontraction:…

We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…

We propose a demonstration-efficient strategy to compress a computationally expensive Model Predictive Controller (MPC) into a more computationally efficient representation based on a deep neural network and Imitation Learning (IL). By…

The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…

We introduce a new method for estimating the Ideal Time-Frequency Representation (ITFR) of complex nonstationary signals. The Reconstructive Ideal Fractional Transform (RIFT) computes a constellation of Continuous Fractional Wavelet…

We consider $N$-way data arrays and low-rank tensor factorizations where the time mode is coded as a sparse linear combination of temporal elements from an over-complete library. Our method, Shape Constrained Tensor Decomposition (SCTD) is…

Controlling the False Discovery Rate (FDR) in a variable selection procedure is critical for reproducible discoveries, and it has been extensively studied in sparse linear models. However, it remains largely open in scenarios where the…

The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…

Atomically thin semiconductor heterostructures provide a two-dimensional (2D) device platform for creating high densities of cold, controllable excitons. Interlayer excitons (IEs), bound electrons and holes localized to separate 2D quantum…

This paper aims at developing exactly energy-conservative and structure-preserving finite volume schemes for the discretisation of first-order symmetric-hyperbolic and thermodynamically compatible (SHTC) systems of partial differential…

The equilibration of macroscopic degrees of freedom during the fusion of heavy nuclei, like the charge and the shape, are studied in the Time-Dependent Hartree-Fock theory. The pre-equilibrium Giant Dipole Resonance (GDR) is used to probe…

The need for optimized structures with good mechanical performance for the minimum weight is common in industry. Solid Isotropic Material with Penalization (SIMP) is a Topology Optimization (TO) method offering a trade-off between minimum…

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…

The interlayer pair-tunneling (ILT) mechanism for high-$T_c$ superconductivity is able to predict the dependence of the (optimal) critical temperature Tc on the number of layers n within an homologous series of layered cuprate oxides. We…

This paper proposes an efficient algorithm for solving the Hartree--Fock equation combining a multilevel correction scheme with an adaptive refinement technique to improve computational efficiency. The algorithm integrates a multilevel…

In this paper, we propose a new trigonometric interpolation algorithm and establish relevant convergent properties. The method adjusts an existing trigonometric interpolation algorithm such that it can better leverage Fast Fourier Transform…

High-throughput characterization often requires estimating parameters and model dimension from experimental data of limited quantity and quality. Such data may result in an ill-posed inverse problem, where multiple sets of parameters and…

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…

The unique surface edge states make topological insulators a primary focus among different applications. In this article, we synthesized a large single crystal of Niobium(Nb)-doped Bi2Se3 topological insulator (TI) with a formula…

Tensor Ring (TR) decomposition is a powerful tool for high-order data modeling, but is inherently restricted to discrete forms defined on fixed meshgrids. In this work, we propose a TR functional decomposition for both meshgrid and…

Iterative Proportional Fitting (IPF), combined with EM, is commonly used as an algorithm for likelihood maximization in undirected graphical models. In this paper, we present two iterative algorithms that generalize upon IPF. The first one…