Computation of Large Invariant Subspaces Using Polynomial Filtered Lanczos Iterations with Applications in Density Functional Theory

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Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

Anne-Clémence Corminboeuf, Cyril Piemontesi, Aurore Marie-France Delachat

The description of ground state charge-transfer complexes is highly challenging. Illustrative examples include large overestimations of charge-transfer by local and semi-local density functional approximations as well as inaccurate binding energies. It is ...

2012

Excited State Dynamics with Quantum Trajectories

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to ...

Schweizerische Chemische Gesellschaft2012

Ultrafast Excited-State Dynamics of Rhenium(I) Photosensitizers [Re(Cl)(CO)(3)(N,N)] and [Re(imidazole)(CO)(3)(N,N)](+): Diimine Effects

Majed Chergui, Andrea Cannizzo, Olivier Christian Bräm, Amal El Nahhas, Cristina Consani

Femto- to picosecond excited-state dynamics of the complexes Re(L)(CO)(3)(N,N) (N,N = bpy, phen, 4,7-dimethyl-phen (dmp); L = Cl, n = 0; L = imidazole, n = 1+) were investigated using fluorescence up-conversion, transient absorption in the 650-285 nm ...

2011

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Alfredo Pasquarello, Audrius Alkauskas

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...

2011

System-Dependent Density Based Dispersion Correction

Anne-Clémence Corminboeuf

Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...

2010

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Ursula Röthlisberger, Ivano Tavernelli

The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...

2009

Metal-organic coordination interactions in Fe-Terephthalic acid networks on Cu(100)

Klaus Kern

Metal-organic coordination interactions are prime candidates for the formation of self-assembled, nanometer-scale periodic networks with room-temperature structural stability. We present X-ray photoelectron spectroscopy measurements of such networks at the ...

2008

Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study

Alfonso Baldereschi

We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at dif ...

2007

17O nuclear quadrupole coupling constants of water bound to a metal ion: A gadolinium(III) case study

Lothar Helm, Oleg Yazyev

Rotational correlation times of metal ion aqua complexes can be detd. from 17O NMR relaxation rates if the quadrupole coupling const. of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficienc ...

2006