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Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

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The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 Å-1 in sin[theta][/][lambda] is obtained at 123 K ...

2004

QM/MM boundary atoms by variational optimization of analytic pseudopotentials

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

We propose a new scheme to systematically design optimized connection atoms for arbitrary quantum mechanics/mol. mechanics (QM/MM) boundaries: the pseudopotential of the boundary atom is optimized such that it minimizes the errors in the electronic structu ...

2004

Inclusion of dispersion into DFT by optimization of analytic pseudopotentials

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In 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 out ...

2004

The density functional theory (DFT) is a recognised method for the calculation of electronic properties of materials. As such it can also be used for the calculation of energy loss near edge structures. Some care has to be taken since the DFT is intended f ...

2003

Imaging of electron potential landscapes on Au(111)

Klaus Kern, Harald Brune

The Hohenberg-Kohn theorem states that the ground state electron density completely determines the external potential acting on an electron system. Inspired by this fundamental theorem, we developed a novel approach to map directly the electron potential i ...

2002

Al5Br7.5THF - the first saltlike aluminum subhalide

Cocondensation of the high-temp. mol. AlBr with a PhMe/THF mixt. gave a colorless, brittle compd. of the compn. Al5Br7.5THF which from x-ray structural anal. can be formulated as [Al(AlBr.2THF)2(AlBr2.THF)2]+[Al(AlBr2.THF)4]- (I). I triclinic, space group ...

2000

A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide

Thomas Rizzo

We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calc ...

1999

Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

Alfredo Pasquarello, Roberto Car

We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configurat ...

1997

Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids

Alfredo Pasquarello, Roberto Car

Pseudopotential calculations within density-functional theory for a few selected solids (Si, GaAs, and Al) are used to assess the validity of two generalized-gradient approximations (GGA's), the one proposed by Becke and Perdew (BP) and the more recent one ...

1996

Si 2p core-level shifts in small molecules: A first principles study

Alfredo Pasquarello, Roberto Car

Si 2p con-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudopotential approach, the shifts are calculated both in the initial-state approximation and including core-hole ...

1996