Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: Application to periodic hydrogen chains
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The iodouranium(iii) complex with two hydrotris(3,5-dimethylpyrazolyl) borate ligands is shown to adopt three closely related forms in the solid state. In addition to the previously reported structure for [U(TpMe2) 2I], in which one of the pyrazolyl rings ...
The electronic states in a corner-overgrown bent GaAs/AlGaAs quantum well heterostructure are studied with numerical Hartree simulations. Transmission electron microscope pictures of the junction sharpness are shown to justify the sharp-corner potential as ...
Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...
[U(TpMe2)2I] exhibits at low temperatures single molecule magnet (SMM) behaviour comparable to its bipyridine derivative and related single ion U(iii) complexes recently reported as SMMs. The trend of variation of the energy barrier for the magnetic relaxa ...
We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case where LDA, GGA, an ...
In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...
We use thermal diffuse scattering of x rays to visualize the lens-shaped portions of the Fermi surface in metallic zinc. Our interpretation of the nature of the observed scattered intensity anomalies is supported by the incorporation of inelastic x-ray sca ...
We introduce a scheme for the calculation of nonresonant hyper-Raman spectra of vitreous materials within a density-functional formulation. Hyper-Raman tensors are obtained through the application of finite electric fields and explicitly account for the no ...
Models of amorphous (HfO2)x(SiO2)(1), for varying hafnium, content x are generated by ab initio molecular dynamics. The structural properties are analyzed in terms of pair distribution functions from which typical bond lengths and coordination numbers are ...
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 ...