Multiconfiguration wave function expansions combined with configuration interaction
methods are a method of choice for complex atoms where atomic state functions are …

The present Grasp 2018 is an updated Fortran 95 version of the recommended block
versions of programs from Grasp 2K Version 1_1 for large-scale calculations Jönsson et …

Computational atomic physics continues to play a crucial role in both increasing the
understanding of fundamental physics (eg, quantum electrodynamics and correlation) and …

B Supplementary mathematics Page 1 B Supplementary mathematics B.1 Linear operators on
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …

We describe a suite of programs for multiconfiguration or configuration-interaction relativistic
atomic structure calculations with large configuration state function lists. Atomic orbitals are …

UKRmol+ is a new implementation of the time-independent UK R-matrix electron–molecule
scattering code. Key features of the implementation are the use of quantum chemistry codes …

This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a
modification and extension of the GRASP92 package by [FA Parpia, C. Froese Fischer, IP …

Time-dependent density functional theory provides a first principles method for the
calculation of frequency-dependent polarizabilities, hyperpolarizabilities, excitation energies …

In this paper, we propose a restarted variant of the Lanczos method for symmetric
eigenvalue problems named the thick-restart Lanczos method. This new variant is able to …

In this paper, we present aggressive, proactive mechanisms that tailor file system resource
management to the needs of l/O-intensive applications. In particular, we show how to use …