相关论文: Systematically Improvable Tensor Hypercontraction:…

This note proposes an efficient preconditioner for solving linear and semi-linear parabolic equations. With the Crank-Nicholson time stepping method, the algebraic system of equations at each time step is solved with the conjugate gradient…

The convergence performance of distributed optimization algorithms is of significant importance to solve optimal power flow (OPF) in a distributed fashion. In this paper, we aim to provide some insights on how to partition a power system to…

The Tucker decomposition generalizes the notion of Singular Value Decomposition (SVD) to tensors, the higher dimensional analogues of matrices. We study the problem of constructing the Tucker decomposition of sparse tensors on distributed…

The critical behavior of the Ising model on a fractal lattice, which has the Hausdorff dimension $\log_{4} 12 \approx 1.792$, is investigated using a modified higher-order tensor renormalization group algorithm supplemented with automatic…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes…

Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…

Coupled tensor decompositions (CTDs) perform data fusion by linking factors from different datasets. Although many CTDs have been already proposed, current works do not address important challenges of data fusion, where: 1) the datasets are…

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…

The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear…

In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of…

Here we work out in detail a non-perturbative approach to the dirty boson problem, which relies on the Hartree-Fock theory and the replica method. For a weakly interacting Bose gas within a trapped confinement and a delta-correlated…

In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista's multireference formulation of the driven similarity renormalization group (DSRG). The DSRG…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

Sampling Boltzmann probability distributions plays a key role in machine learning and optimization, motivating the design of hardware accelerators such as Ising machines. While the Ising model can in principle encode arbitrary optimization…

We introduce a non-iterative energy correction, added on top of the rank-reduced coupled-cluster method with single, double, and triple substitutions, that accounts for excitations excluded from the parent triple excitation subspace. The…

This paper presents entropy symmetrization and high-order accurate entropy stable schemes for the relativistic magnetohydrodynamic (RMHD) equations. It is shown that the conservative RMHD equations are not symmetrizable and do not admit a…

The collocation method uses the Rhie-Chow scheme to find the cell interface velocity by pressure-weighted interpolation. The accuracy of this interpolation method in unsteady flows has not been fully clarified. This study constructs a…

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and…

This paper derives the CUR-type factorization for tensors in the Tucker format based on a new variant of the discrete empirical interpolation method known as L-DEIM. This novel sampling technique allows us to construct an efficient…