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Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a…
The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…
I present the Automated Line Fitting Algorithm, ALFA, a new code which can fit emission line spectra of arbitrary wavelength coverage and resolution, fully automatically. In contrast to traditional emission line fitting methods which…
Iterative refinement (IR) is a popular scheme for solving a linear system of equations based on gradually improving the accuracy of an initial approximation. Originally developed to improve upon the accuracy of Gaussian elimination,…
Coordinate descent (CD) algorithms have become the method of choice for solving a number of optimization problems in machine learning. They are particularly popular for training linear models, including linear support vector machine…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
In this paper, we propose a successive pseudo-convex approximation algorithm to efficiently compute stationary points for a large class of possibly nonconvex optimization problems. The stationary points are obtained by solving a sequence of…
We present our novel evolutionary algorithm for generating Special Quasirandom Structures (SQS) designed to optimize the computational efficiency of Density Functional Theory (DFT) computations. Operating on the premise that symmetry…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
This paper introduces a new step to the Direct Search Method (DSM) to strengthen its convergence analysis. By design, this so-called covering step may ensure that for all refined points of the sequence of incumbent solutions generated by…
Automated Machine Learning (AutoML) techniques have recently been introduced to design Collaborative Filtering (CF) models in a data-specific manner. However, existing works either search architectures or hyperparameters while ignoring the…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
In this paper, a self-adaptive contractive (SAC) algorithm is proposed for enhanced dynamic phasor estimation in the diverse operating conditions of modern power systems. At a high-level, the method is composed of three stages: parameter…
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…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to…
Small-Signal Stability Constrained Optimal Power Flow (SSSC-OPF) can provide additional stability measures and control strategies to guarantee the system to be small-signal stable. However, due to the nonsmooth property of the spectral…
In this paper, a sequential adaptive regularization algorithm using cubics (ARC) is presented to solve nonlinear equality constrained optimization. It is motivated by the idea of handling constraints in sequential quadratic programming…