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Accurate prediction of the frequency response of quantum dots under electromagnetic radiation is essential for investigating absorption spectra, excitonic effects, and nonlinear optical behavior in quantum dots and semiconductor…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…

A nonconformal domain decomposition method based on the hybrid surface integral equation partial differential equation (SIE-PDE) formulation is proposed to solve the transverse magnetic electromagnetic problems. In the hybrid SIE-PDE…

As a competitive recovery method for heavy oil, In-Situ Combustion (ISC) shows its great potential accompanied by technological advances in recent years. Reservoir simulation will play an indispensable role in the prediction of the…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

Compressed sensing magnetic resonance imaging (CS-MRI) heavily relies on the low mutual coherence between the measurement matrix and the sparsity basis. However, under highly accelerated Cartesian undersampling, the severe structural…

Surface integral equation (SIE) methods are of great interest for the efficient electromagnetic modeling of various devices, from integrated circuits to antenna arrays. Existing acceleration algorithms for SIEs, such as the adaptive…

Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…

Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…

A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority.…

In this paper, we propose a novel Dual Inexact Splitting Algorithm (DISA) for distributed convex composite optimization problems, where the local loss function consists of a smooth term and a possibly nonsmooth term composed with a linear…

With the rapid growth of deep neural networks (DNNs), compute-in-memory (CIM) has emerged as a promising energy-efficient paradigm for accelerating multiply-and-accumulate (MAC) operations. Yet, current CIM architectures are largely limited…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a reformulation of Pulay's RMM which guarantees reduction of the…

We introduce a computationally efficient method for the automation of inverse design in science and engineering. Based on simple least-square regression, the underlying dynamic mode decomposition algorithm can be used to construct a…