RELCI: a program for relativistic configuration interaction calculations. The set-up and diagonalization of (large) Hamiltonian matrices are two key elements in studying the structure and properties of many-electron atoms and ions. The efficiency in dealing with these tasks eventually determines for which atomic systems useful ab initio predictions can be made today and how accurate these predictions are. To facilitate further structure calculations, in particular for open-shell atoms and ions, here we present a new configuration interaction program in the framework of the RELCI package which help incorporate different approximations to the electron-electron interaction in the Hamiltonian matrix and, thus, into the representation of the wave functions. Our new program also supports several computational modes to allow for a flexible choice between particular time and storage requirements of the user. Care has been taken to provide a modern and user-friendly component of the RELCI package which carefully applies the concepts of Fortran 90/95 (Source: http://cpc.cs.qub.ac.uk/summaries/)
Keywords for this software
References in zbMATH (referenced in 3 articles , 1 standard article )
Showing results 1 to 3 of 3.
- Saha, J.K.; Mukherjee, T.K.; Fritzsche, S.; Mukherjee, P.K.: The effect of a 2s vacancy on two-electron -one-photon lines: Relativistic approach (2009)
- Nikkinen, J.; Fritzsche, S.; Heinäsmäki, S.: Revised and extended utilities for the ratip package (2006)
- Fritzsche, S.; Fischer, C.Froese; Gaigalas, G.: RELCI: A program for relativistic configuration interaction calculations (2002)