4 papers
First multi-reference correlation treatment of bulk metals
Elena Voloshina, Beate Paulus
Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a mult…
Specific many-electron effects in X-ray spectra of simple metals and graphene
R. E. Ovcharenko, I. I. Tupitsyn, E. P. Savinov +4
In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al are examined by means of ab initio calculatio…
Local correlation method for metals: benchmarks for surface and adsorption energies
Elena Voloshina
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional…
On the physisorption of water on graphene: a CCSD(T) study
Elena Voloshina, Denis Usvyat, Martin Schuetz +2
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. T…