DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schr\"{o}dinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de/

Jefferson Institute's Military Archives Project in Serbia: From Ruins of War, a Nation's History Preserved

Analyzes the impact and challenges of a project supported by Knight to digitize Serbia's military documents and make them publicly available in a searchable archive, including evidence for prosecuting war criminals and locating secret mass graves

Valeurs bibliophiles dans la langue française presentes en Bucovine (XVII-eme-XVIII-eme siecles)

Comme on le sait, la Moldavie a été la plus réceptive des trois provinces roumaines à la culture française. Dans cette province-ci, les contacts avec le mouvement d'idées européen ont été plus puissants. La lutte d'affirmation nationale a mené à l'augmentation de la conscience politique de la société moldave et à une participation plus accentuée à la vie politique. Le goût pour la lecture a évolue, aussi, pendant que la mentalité a commencé se transformer; on sollicite et ensuite traduit les oeuvres dans lesquelles apparaissent les idées sociales politiques, l'histoire universelle, la géographie, les conquêtes de la technique ou la littérature philosophique-moralisatrice. Les plus anciennes copies en roumain des oeuvres traduites du français, qui se trouvent dans nos bibliothèques datent de la fin du XVIII-ème siècle. Celles-ci sont des traductions de Voltaire, Marmontel, Ambrosius Marlianus, Francesco Loredano, Fénélon, Johan Thuresson Oxenstiern, Gabriel Pérau, Alain Réné Lesage, André Guillaume Constant d' Orville. Le livre imprimé (inclusivement jusqu' en 1800) provient des ateliers typographiques de Paris, Londres, Genève, Regensburg, Basel et Berlin. Le plus ancien exemplaire, Le tableau de L'Europe, est imprimé à Paris, en 1651. Pour ceux qui s'y intéressent, nous avons organisé la liste de ces livres, sur catégories de détenteurs

Ab initio simulations of light propagation in silver cluster nanostructures

We present a theoretical approach for the simulation of the optical response and light propagation in aggregates and in ordered arrays of small noble-metal clusters with discrete electronic structure. We construct the Hamiltonian for the aggregate system based on the time-dependent density functional theory electronic states of the individual subunits and describe the interaction between them using the dipole approximation. The time evolution of the aggregate under the influence of the external electric field is obtained from the numerical solution of the time-dependent Schrödinger equation with the coupled excitonic Hamiltonian. For each subunit, the time-dependent dipole moment is calculated using the reduced density matrix formalism. Such quantum- mechanically determined dipole moments are used to simulate the spatiotemporal distribution of the electric field produced by the array. Additionally, we introduce an approximate self-consistent iterative approach to treat arrays consisting of many subunits which are of interest in the context of nanoplasmonics, nano-optical applications, and development of light-harvesting materials. The developed methodology is illustrated first on the example of Ag2 and Ag8 cluster pairs. Subsequently, light propagation in a triangular- shaped array consisting of six Ag8 clusters is simulated

strong field quantum control in K2

We demonstrate that the semiclassical field-induced surface hopping (FISH) method (Mitrić et al., Phys. Rev. A: At., Mol., Opt. Phys., 2009, 79, 053416.) accurately describes the selective coherent control of electronic state populations. With the example of the strong field control in the potassium dimer using phase-coherent double pulse sequences, we present a detailed comparison between FISH simulations and exact quantum dynamics. We show that for short pulses the variation of the time delay between the subpulses allows for a selective population of the desired final state with high efficiency. Furthermore, also for pulses of longer time duration, when substantial nuclear motion takes place during the action of the pulse, optimized pulse shapes can be obtained which lead to selective population transfer. For both types of pulses, the FISH method almost perfectly reproduces the exact quantum mechanical electronic population dynamics, fully taking account of the electronic coherence, and describes the leading features of the nuclear dynamics accurately. Due to the significantly higher computational efficiency of FISH as a trajectory-based method compared to full quantum dynamics simulations, this offers the possibility to theoretically investigate control experiments on realistic systems including all nuclear degrees of freedom