Concept

Configuration interaction

Related publications (102)

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Antonio Prlj, Jérôme Florian Gonthier, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

Analysis of computational models for an accurate study of electronic excitations in GFP

Using the chromophore of the green fluorescent protein (GFP), the performance of a hybrid RI-CC2/polarizable embedding (PE) model is tested against a quantum chemical cluster approach. Moreover, the effect of the rest of the protein environment is studied ...

Royal Soc Chemistry2015

Multiplet features and magnetic properties of Fe on Cu(111): From single atoms to small clusters

Harald Brune, Oleg Yazyev, Stefano Rusponi, Marina Pivetta, Fabio Donati, Gabriel Albert Autes, Luca Gragnaniello, Giulia Elisabetta Pacchioni

The observation of sharp atomiclike multiplet features is unexpected for individual 3d atoms adsorbed on transition-metal surfaces. However, we show by means of x-ray absorption spectroscopy and x-ray magnetic circular dichroism that individual Fe atoms on ...

Amer Physical Soc2015

Preparation of state purified beams of He, Ne, C, N, and O atoms

Andreas Osterwalder, Justinas Jankunas

The production and guiding of ground state and metastable C, N, and O atoms in a two-meter-long, bent magnetic guide are described. Pure beams of metastable He(3S1) and Ne(3P2), and of ground state N(4S3/2) and O(3P2) are obtained using an Even-Lavie valve ...

Amer Inst Physics2015

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...

Elsevier Science Bv2014

Effect of the limiter position on the scrape-off layer width, radial electric field and intrinsic flows

Paolo Ricci, Joaquim Loizu Cisquella, Sébastien Jolliet, Federico David Halpern, Annamaria Mosetto

The effect of the limiter position on the scrape-off layer (SOL) width, radial electric field and intrinsic flows is investigated via global, three-dimensional turbulence simulations in four different limiter configurations. The limiter position affects th ...

Iop Publishing Ltd2014

Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites

Wendy Lee Queen

Enzymic haem and non-haem high-valent iron-oxo species are known to activate strong C-H bonds, yet duplicating this reactivity in a synthetic system remains a formidable challenge. Although instability of the terminal iron-oxo moiety is perhaps the foremos ...

2014

Real Time Determination of the Electronic Structure of Unstable Reaction Intermediates during Au2O3 Reduction

Chemical reactions are always associated with electronic structure changes of the involved chemical species. Determining the electronic configuration of an atom allows probing its chemical state and gives understanding of the reaction pathways. However, of ...

Amer Chemical Soc2014

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Eric Albert Georges Bremond, Nikolay Golubev

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

The electronic structure of the high-symmetry perovskite iridate Ba2IrO4

Henrik Moodysson Rønnow, Marco Grioni, Johan Juul Chang, Luca Moreschini, Simon Karl Moser, Bastien Dalla Piazza

We report angle-resolved photoemission (ARPES) measurements, density functional and model tight-binding calculations on Ba2IrO4 (Ba-214), an antiferromagnetic (T-N = 230 K) insulator. Ba-214 does not exhibit the rotational distortion of the IrO6 octahedra ...

Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2014

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