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State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…

The Density Matrix Renormalization Group (DMRG) algorithm is a powerful tool for solving eigenvalue problems to model quantum systems. DMRG relies on tensor contractions and dense linear algebra to compute properties of condensed matter…

Full-wave 3D electromagnetic simulations of complex planar devices, multilayer interconnects, and chip packages are presented for wide-band frequency-domain analysis using the finite difference integration technique developed in the PETSc…

The superior ability of nanostructures to manipulate light has propelled extensive applications in nano-electromagnetic components and devices. Computational electromagnetics plays a critical role in characterizing and optimizing the…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…

We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…

Modeling the large-scale structure of the universe on nonlinear scales has the potential to substantially increase the science return of upcoming surveys by increasing the number of modes available for model comparisons. One way to achieve…

In this paper we accomplish the development of the fast rank-adaptive solver for tensor-structured symmetric positive definite linear systems in higher dimensions. In [arXiv:1301.6068] this problem is approached by alternating minimization…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…

We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic…

A parallel direct solution approach based on domain decomposition method (DDM) and directed acyclic graph (DAG) scheduling is outlined. Computations are represented as a sequence of small tasks that operate on domains of DDM or dense matrix…

In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…

Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

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…

Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…