Related papers: Optimal Convergence Rate of Self-Consistent Field …
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…
A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper [J. Phys. B, 34 L401 (2001)]. Dual channel, quasi-independent non-linear optimization of these…
This paper considers estimation of sparse covariance matrices and establishes the optimal rate of convergence under a range of matrix operator norm and Bregman divergence losses. A major focus is on the derivation of a rate sharp minimax…
The self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution ($\rho$) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can…
The convergence of stochastic interacting particle systems in the mean-field limit to solutions of conservative stochastic partial differential equations is established, with optimal rate of convergence. As a second main result, a…
We establish optimal convergence rates for the continuous piecewise affine finite element approximation of the Sobolev constant in arbitrary dimensions N\geq 2 and for Lebesgue exponents 1<p<N. Our analysis relies on a refined study of the…
We study a one-dimensional one-phase Stefan problem with a Neumann boundary condition on the fixed part of the boundary. We construct the unique self-similar solution, and show that starting from arbitrary initial data, solution orbits…
Over the past decade, various matrix completion algorithms have been developed. Thresholded singular value decomposition (SVD) is a popular technique in implementing many of them. A sizable number of studies have shown its theoretical and…
We have shown that the vector of the point spread function (PSF) lexicographical presentation belongs to the left side conjugated null space (NS) of the autoregression (AR) matrix operator on condition the AR parameters are common for…
Machine learning problems such as neural network training, tensor decomposition, and matrix factorization, require local minimization of a nonconvex function. This local minimization is challenged by the presence of saddle points, of which…
Achieving self-consistent convergence with the conventional effective-mass approach at ultra-low temperatures (below $4.2~K$) is a challenging task, which mostly lies in the discontinuities in material properties (e.g., effective-mass,…
We present a unified framework for analyzing local SGD methods in the convex and strongly convex regimes for distributed/federated training of supervised machine learning models. We recover several known methods as a special case of our…
Proofs of convergence of adaptive finite element methods for the approximation of eigenvalues and eigenfunctions of linear elliptic problems have been given in a several recent papers. A key step in establishing such results for multiple…
Federated Averaging (FedAvg), also known as Local SGD, is one of the most popular algorithms in Federated Learning (FL). Despite its simplicity and popularity, the convergence rate of FedAvg has thus far been undetermined. Even under the…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Sparse Inverse Covariance Estimation (SICE) is useful in many practical data analyses. Recovering the connectivity, non-connectivity graph of covariates is classified amongst the most important data mining and learning problems. In this…
A computationally efficient method to solve non-convex programming problems with linear equality constraints is presented. The proposed method is based on a recursively feasible and descending sequential convex programming procedure proven…
For solving large-scale non-convex problems, we propose inexact variants of trust region and adaptive cubic regularization methods, which, to increase efficiency, incorporate various approximations. In particular, in addition to approximate…
It is shown that the superconformal filling (SCF) efficiency ($\epsilon_{SCF}$) of nano-scale cavities can be rationalized in terms of relevant physical and geometric parameters. Based on extensive numerical simulations and using the…
The selective frequency damping (SFD) method is an alternative to classical Newton's method to obtain unstable steady-state solutions of dynamical systems. However this method has two main limitations: it does not converge for arbitrary…