Routine applications of electronic structure theory to molecules and periodic systems need
to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis …

Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …

Hamiltonian matrices for Kohn–Sham calculations implemented in real space are often large
(millions by millions) but very sparse. This poses challenges and opportunities for iterative …

This paper presents a novel approach to optimize multiple invocations of a sparse matrix-
vector multiplication (SpMV) kernel performed on the same sparse matrix A and dense …

We present an efficient implementation of polynomial filtering methods in PARSEC, a real-
space pseudopotential based Kohn–Sham density functional theory solver. The …

We propose a contour integral-based algorithm for computing a few singular values of a
matrix or a few generalized singular values of a matrix pencil. Mathematically, the …

We present recent developments of the NTChem program for performing large scale hybrid
density functional theory calculations on the supercomputer Fugaku. We combine these …

As modern massively parallel clusters are getting larger with beefier compute nodes,
traditional parallel eigensolvers, such as direct solvers, struggle keeping the pace with the …

We address the communication overhead of distributed sparse matrix-(multiple)-vector
multiplication in the context of large-scale eigensolvers, using filter diagonalization as an …

The last ten years have witnessed fast spreading of massively parallel computing clusters,
from leading supercomputing facilities down to the average university computing center …