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Improvement of energy loss near edge structure calculation using Wien2k

Related publications (33)

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Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Cédric Weber

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...

Natl Acad Sciences2014

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...

Amer Physical Soc2014

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We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...

Amer Chemical Soc2012

Linear-scaling DFT+U with full local orbital optimization

We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...

2012

By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires d ...

2010

Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...

EPFL2008

We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and methane on FeO(+) to water and methanol, respectively, using first-principles calculations. These two reactions represent pa ...

2008

Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets

Klaus Kern

The electronic structure of isolated bis(phthalocyaninato) terbium(ill) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studie ...

2008

Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to des ...

2006

The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...

2005