相关论文: Systematically Improvable Tensor Hypercontraction:…

We present a real-frequency third-order strong-coupling impurity solver which employs quantics tensor cross interpolation (QTCI) for an efficient evaluation of the diagram weights. Applying the method to dynamical mean-field theory (DMFT)…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

Based on the sampling theorem, interpolation should be conducted by employing the sinc functions as the kernels. Inspired by the fact that the discrete Fourier transform (DFT) is sampled from the discrete time Fourier transform, a fast…

Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…

In recent years, commercial HTS superconductors have gained an increasing interest for their use in applications involving large-scale superconductor systems. These systems are typically made from hundreds to thousands of turns of…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

We consider the problem of low-rank decomposition of incomplete multiway tensors. Since many real-world data lie on an intrinsically low dimensional subspace, tensor low-rank decomposition with missing entries has applications in many data…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

Modeling inviscid compressible flows with shocks and vortex dominated dynamics remains challenging for particle grid methods due to moving discontinuities, cell crossing noise, and quadrature degradation under strong deformation. Building…

We present a method for dimensionally adaptive sparse trigonometric interpolation of multidimensional periodic functions belonging to a smoothness class of finite order. This method targets applications where periodicity must be preserved…

This paper considers the iterative solution of linear systems arising from discretization of the anisotropic radiative transfer equation with discontinuous elements on the sphere. In order to achieve robust convergence behavior in the…

We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real materials in Gaussian basis sets. We find that ISDF can…

The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…

The high-transition-temperature (high-Tc) superconductivity discovered recently in iron pnictides is analyzed within a perturbation theory. Specifically, the probable pairing symmetry, the doping dependence of the transition temperature and…

The high-frequency Helmholtz equation on the entire space is truncated into a bounded domain using the perfectly matched layer (PML) technique and subsequently, discretized by the higher-order finite element method (FEM) and the continuous…

Non-random missing data is a ubiquitous yet undertreated flaw in multidimensional time series, fundamentally threatening the reliability of data-driven analysis and decision-making. Pure low-rank tensor completion, as a classical data…

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…

We present a detailed comparison of the S0, S1 (n -> \pi*) and S2 (\pi -> \pi*) potential energy surfaces (PESs) of the prototypical molecular switch azobenzene as obtained by Delta-self-consistent-field (Delta-SCF) Density-Functional…

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…

The tensor-vector contraction (TVC) is the most memory-bound operation of its class and a core component of the higher-order power method (HOPM). This paper brings distributed-memory parallelization to a native TVC algorithm for dense…