Add to ORKGIn plane wave based electronic structure calcns. the interactions between core and valence electrons are in general represented by effective core potentials. These pseudopotentials are usually constructed such that the shape of the at. valence orbitals outside a certain core radius is reproduced correctly with respect to an atomistic all-electron calcn. As a new method we propose to tune addnl. parameters in the pseudopotentials in order to reproduce mol. properties from arbitrarily accurate ref. calcns. We demonstrate the validity of our approach by including dispersion interactions into DFT via the optimization of addnl. added pseudopotential parameters. Without inreasing the computational cost our scheme allows to conduct first principle...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A semiempirical addition of dispersive forces to conventional density functionals (DFT-D) has been i...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is us...
The electronic structure calculations represent a rigorous tool for predicting and understanding the...
Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, descri...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum me...
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals an...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
In the preceding paper, we presented an analytic reformulation of the Phillips-Kleinman (PK) pseudop...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the...
While density functional theory (DFT) allows accurate quantum mechanical simulations from first prin...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
Solids consisting of periodic lattice structures exhibit vibrational modes of their atomic nuclei. I...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A semiempirical addition of dispersive forces to conventional density functionals (DFT-D) has been i...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is us...
The electronic structure calculations represent a rigorous tool for predicting and understanding the...
Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, descri...
We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum me...
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals an...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
In the preceding paper, we presented an analytic reformulation of the Phillips-Kleinman (PK) pseudop...
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DF...
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the...
While density functional theory (DFT) allows accurate quantum mechanical simulations from first prin...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
Solids consisting of periodic lattice structures exhibit vibrational modes of their atomic nuclei. I...
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. T...
A semiempirical addition of dispersive forces to conventional density functionals (DFT-D) has been i...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...