Related papers: A Sparse SCF algorithm and its parallel implementa…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
This is the second part in a series of papers on multi-step schemes for solving coupled forward backward stochastic differential equations (FBSDEs). We extend the basic idea in our former paper [W. Zhao, Y. Fu and T. Zhou, SIAM J. Sci.…
Hypergraphs allow modeling problems with multi-way high-order relationships. However, the computational cost of most existing hypergraph-based algorithms can be heavily dependent upon the input hypergraph sizes. To address the…
We propose SparseDC, a model for Depth Completion of Sparse and non-uniform depth inputs. Unlike previous methods focusing on completing fixed distributions on benchmark datasets (e.g., NYU with 500 points, KITTI with 64 lines), SparseDC is…
Iterative algorithms based on thresholding, feedback and null space tuning (NST+HT+FB) for sparse signal recovery are exceedingly effective and fast, particularly for large scale problems. The core algorithm is shown to converge in finitely…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
A new computational algorithm, the discrete singular convolution (DSC), is introduced for computational electromagnetics. The basic philosophy behind the DSC algorithm for the approximation of functions and their derivatives is studied.…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
Finite element methods require the composition of the global stiffness matrix from local finite element contributions. The composition process combines the computation of element stiffness matrices and their assembly into the global…
We present a sparse linear system solver that is based on a multifrontal variant of Gaussian elimination, and exploits low-rank approximation of the resulting dense frontal matrices. We use hierarchically semiseparable (HSS) matrices, which…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
In the present paper we describe a simple black box algorithm for efficiently and accurately solving scattering problems related to the scattering of time-harmonic waves from radially-symmetric potentials in two dimensions. The method uses…
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…
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…
Partitioning Around Medoids (PAM, k-Medoids) is a popular clustering technique to use with arbitrary distance functions or similarities, where each cluster is represented by its most central object, called the medoid or the discrete median.…
In this paper, we account for approaches of sparse recovery from large underdetermined linear models with perturbation present in both the measurements and the dictionary matrix. Existing methods have high computation and low efficiency.…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…
In this paper we consider Sparse Fourier Transform (SFT) algorithms for approximately computing the best $s$-term approximation of the Discrete Fourier Transform (DFT) $\mathbf{\hat{f}} \in \mathbb{C}^N$ of any given input vector…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…