Related papers: Optimal Convergence Rate of Self-Consistent Field …
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…
Best rank-one approximation is one of the most fundamental tasks in tensor computation. In order to fully exploit modern multi-core parallel computers, it is necessary to develop decoupling algorithms for computing the best rank-one…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
Stochastic gradient descent (SGD) is a workhorse algorithm for solving large-scale optimization problems in data science and machine learning. Understanding the convergence of SGD is hence of fundamental importance. In this work we examine…
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of…
This paper presents a Successive Convexification ($ \texttt{SCvx} $) algorithm to solve a class of non-convex optimal control problems with certain types of state constraints. Sources of non-convexity may include nonlinear dynamics and…
We study the problem of nonparametric regression when the regressor is endogenous, which is an important nonparametric instrumental variables (NPIV) regression in econometrics and a difficult ill-posed inverse problem with unknown operator…
The statistical behavior of the eigenvalues of the sample covariance matrix (SCM) plays a key role in determining the performance of adaptive beamformers (ABF) in presence of noise. This paper presents a method to compute the approximate…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
The transmission eigenvalue problem (TEP) plays a central role in inverse scattering theory. Despite substantial theoretical progress, the numerical solution of direct and inverse TEP in spherically symmetric domains with variable…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
The eigenvector-dependent nonlinear eigenvalue problem (NEPv) $A(P)V=V\Lambda$, where the columns of $V\in\mathbb{C}^{n\times k}$ are orthonormal, $P=VV^{\mathrm{H}}$, $A(P)$ is Hermitian, and $\Lambda=V^{\mathrm{H}}A(P)V$, arises in many…
Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
We consider optimization problems in which the goal is find a $k$-dimensional subspace of $\mathbb{R}^n$, $k<<n$, which minimizes a convex and smooth loss. Such problems generalize the fundamental task of principal component analysis (PCA)…
Our general interest is in self-consistent-field (scf) theories of disordered fermions. They generate physically relevant sub-ensembles ("scf-ensembles") within a given Altland-Zirnbauer class. We are motivated to investigate such ensembles…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We present a discretization-free scalable framework for solving a large class of mass-conserving partial differential equations (PDEs), including the time-dependent Fokker-Planck equation and the Wasserstein gradient flow. The main…
This paper presents a hybrid Sequential Convex Programming (SCP) framework for solving the unbalanced three-phase AC Optimal Power Flow (OPF) problem. The method combines a fixed McCormick outer approximation of bilinear voltage-current…
The "Inertial Forward-Backward algorithm" (IFB) is a powerful tool for convex nonsmooth minimization problems, it gives the well known "fast iterative shrinkage-thresholding algorithm " (FISTA), which enjoys $O\left( {\frac{1}{{{k^2}}}}…