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Jun 20, 2016
Strongly Correlated Electrons

Exact special twist method for quantum Monte Carlo simulations

We present a systematic investigation of the special twist method introduced by Rajagopal $\textit{et al.}$ [ Phys. Rev. B 51, 10591 (1995) ] for red…
Mar 02, 2017
Materials Science

Navigating at Will on the Water Phase Diagram

Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirm…
Dec 10, 2013
Chemical Physics
Materials Science

Quantum Monte Carlo study of the protonated water dimer

We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lat…
Sep 17, 2015
Materials Science

Phonon effects on x-ray absorption and nuclear magnetic resonance s…

In material sciences, spectroscopic approaches combining ab initio calculations with experiments are commonly used to accurately analyze the experime…
Dec 06, 2016
Chemical Physics

Equation of Motion for the Solvent Polarization Apparent Charges in t…

The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretical…
May 29, 2013
Strongly Correlated Electrons
Superconductivity

Phonon anomalies and lattice dynamics in superconducting oxychlorides…

We present a comprehensive study of the phonon dispersion in an underdoped, superconducting Ca$_{2-x}$CuO$_2$Cl$_2$ crystal. We interpret the results…
Jan 28, 2015
Mesoscale and Nanoscale Physics
Materials Science

First-principles theory of field-effect doping in transition-metal …

We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition …
Dec 22, 2015
Superconductivity

Non-adiabatic effects in the phonon dispersion of Mg 1--x Al x B 2

Superconducting MgB$\_2$ shows an E$\_{2g}$ zone center phonon, as measured by Raman spectroscopy, that is very broad in energy and temperature depen…
Jan 11, 2017
Chemical Physics
Materials Science

Fully quantum description of the Zundel ion: combining variational …

We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quan…
Oct 26, 2016
Strongly Correlated Electrons
Superconductivity

Resonant inelastic X-ray scattering study of spin-wave excitations in…

By means of resonant inelastic x-ray scattering at the Cu L$_3$ edge, we measured the spin wave dispersion along $\langle$100$\rangle$ and $\langle$1…
Apr 09, 2013
Materials Science

Anharmonic properties from a generalized third order ab~initio approa…

We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering…
Nov 12, 2009
Superconductivity

Phonon dispersion and low energy anomaly in CaC$_6$

We report measurements of phonon dispersion in CaC$_6$ using inelastic X-ray and neutron scattering. We find good overall agreement, particularly in …
Dec 09, 2015
Superconductivity

Quantum Hydrogen-Bond Symmetrization and High-Temperature Supercond…

Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable examp…
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