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physics.chem-ph2017
Quasirelativistic Potential Energy Curves of NaRb for Direct Spectra Interpretation
M. Wiatr, P. Jasik, T. Kilich +2
We report the quasirelativistic potential energy curves including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0, 0, 1, and…
physics.chem-ph2017★ 20 cited
Dealing with the exponential wall in electronic structure calculations
Peter Fulde, Hermann Stoll
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to b…