Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …

This book covers finite element methods for several typical eigenvalues that arise from
science and engineering. Both theory and implementation are covered in depth at the …

We first provide existence and uniqueness conditions for the solvability of an algebraic
eigenvalue problem with eigenvector nonlinearity. We then present a local and global …

Kohn–Sham density functional theory (DFT) is the most widely used electronic structure
theory. Despite significant progress in the past few decades, the numerical solution of Kohn …

Chemical accuracy serves as an important metric for assessing the effectiveness of the
numerical method in Kohn–Sham density functional theory. It is found that to achieve …

In this article, we present an overview of different a posteriori error analysis and post-
processing methods proposed in the context of nonlinear eigenvalue problems, eg arising in …

Density functional theory (DFT) provides the most widely used models for simulating
molecules and materials based on the fundamental laws of quantum mechanics. It earned …

The ground states of Bose–Einstein condensates in a rotating frame can be described as
constrained minimizers of the Gross–Pitaevskii energy functional with an angular …

In this paper, an adaptive finite element method is proposed for solving Kohn–Sham
equation with the multilevel correction technique. In the method, the Kohn–Sham equation is …