Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

Autor(en)

Judith Harl, Georg Kresse

Abstrakt

We present first-principles calculations for the fcc noble gas solids Ne, Ar, and Kr applying the adiabatic connection fluctuation-dissipation theorem (ACFDT) to evaluate the correlation energy. The ACFDT allows us to describe long-range correlation effects including London dispersion or van der Waals interaction on top of conventional density functional theory calculations. Even within the random phase approximation, the typical 1/V(2) volume dependence for the cohesive energy of the noble gas solids is reproduced, and equilibrium cohesive energies and lattice constants are improved compared to density functional theory calculations. Furthermore, we present atomization energies for H(2), N(2), and O(2) within the same post-density-functional-theory framework, finding an excellent agreement with previously published data.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

77

Anzahl der Seiten

8

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.77.045136

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/c731c8bd-3f57-458f-9474-af8a2c2b7957