Concept

Orbital hybridisation

Related publications (152)

Koopmans' condition for density-functional theory

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...

2010

Redetermination of di-$\mu$-hydroxido- bis[diaquachloridodioxidouranium(VI)] from single-crystal synchrotron data

Philip Pattison

The title compound,

(UO_2)_2Cl_2(OH)_2(H_2O)_4

, was obtained unintentionally as the product of an attempted reaction between uranium(VI) oxide dihydrate,

UO_3·2H_2O

, and hydrogen bis(trifluoromethylsulfonyl)imide

(HTf_2N)

, in an experiment to obtain ...

2010

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects

Ivano Tavernelli, Pablo Lopez Tarifa

Theoretical simulations are particularly well suited to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, as in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. In the ...

2010

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

We introduce a theoretical scheme to study defect energy levels and band alignments at semiconductor-oxide interfaces. The scheme relies on hybrid functionals to overcome the band gap underestimation typically achieved with semilocal density functionals. F ...

2010

Determination of the single-ion anisotropy energy in a S=5/2 kagome antiferromagnet using x-ray absorption spectroscopy

Henrik Moodysson Rønnow, Goran Nilsen

We report x-ray absorption and x-ray linear dichroism measurements at the Fe L-2,L-3 edges of the geometrically frustrated systems of potassium and hydronium iron jarosite. Comparison with simulated spectra, involving ligand-field multiplet calculations mo ...

2009

First principles study of substoichiometric germanium oxides

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Using density functional calculations, we studied substoichiometric Ge oxides through a series of crystalline models representing the various oxidation states. We evaluated deviations with respect to a bond-energy description in terms of penalty energies f ...

2009

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

Ivano Tavernelli

The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time-dependent density functional theory molecular dynamics (TD-DFT MD) simulations. Our aim is to verify that the double ionization ...

2008

Recent Synthetic Approaches Toward Non-anomeric Spiroketals in Natural Products

Pierre Vogel, Sandrine Gerber, Sylvain Favre

Many natural products of biological interest contain [6,5]- and [6,6]-spiroketal moieties that can adopt various configurations, benefiting or not from anomeric conformation stabilizing effects. The spiroketal fragments are often important for the biologic ...

2008

Survey Propagation Inspired Algorithms for Satisfiability

Nicolas Macris, Shrinivas Kudekar

In this note we develop generalized Survey Propagation (SP) equations from the cavity method. We quantize the message space of the messages to develop a message passing rule. We investigate a framework of greedy algorithms for finding out satisfying assign ...

2008

Two-dimensional quantum antiferromagnet with a fourfold degenerate dimer ground state

Frédéric Mila

We study the competition between antiferromagnetic order and valence-bond-crystal formation in a two-dimensional frustrated spin-1/2 model. The J(1)-J(2) model on the square lattice is further frustrated by introducing products of three-spin projectors whi ...

2008

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Redetermination of di-$\mu$-hydroxido- bis[diaquachloridodioxidouranium(VI)] from single-crystal synchrotron data

Philip Pattison

The title compound,

(UO_2)_2Cl_2(OH)_2(H_2O)_4

, was obtained unintentionally as the product of an attempted reaction between uranium(VI) oxide dihydrate,

UO_3·2H_2O

, and hydrogen bis(trifluoromethylsulfonyl)imide

(HTf_2N)

, in an experiment to obtain ...

2010