1.4k citations · 2.1k across the 5 of their papers we have counts for
5 papers
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers…
Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study
A. Qteish, A. I. Al-Sharif, M. Fuchs +3
The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave ap…
Describing static correlation in bond dissociation by Kohn-Sham density functional theory
M. Fuchs, Y. -M. Niquet, X. Gonze +1
We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H…
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Martin Fuchs, Matthias Scheffler
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout th…
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
Martin Fuchs, Michel Bockstedte, Eckhard Pehlke +1
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linear…