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Physics of Solid and Liquid Alkali Halide Surfaces Near the Melting Point
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surfac…
The NaCl(100) Surface: Why Does it Not Melt?
T. Zykova-Timan, U. Tartaglino, D. Ceresoli +1
The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystallin…
Raman Tensor Calculation for Magnesium Phthalocyanine
Jaroslav Tobik, Erio Tosatti
We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.
Why Are Alkali Halide Solid Surfaces Not Wetted By Their Own Melt?
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at the triple point. We present extensive simulations for NaCl, followed by calculati…
Exciton self-trapping in bulk polyethylene
D. Ceresoli, M. C. Righi, E. Tosatti +3
We studied theoretically the behavior of an injected electron-hole pair in crystalline polyethylene. Time-dependent adiabatic evolution by ab-initio molecular dynamics simulations…
Theoretical evidence for a reentrant phase diagram in {\em ortho-para} mixtures of solid H
Balazs Hetenyi, Sandro Scandolo, Erio Tosatti
We develop a multi order parameter mean-field formalism for systems of coupled quantum rotors. The scheme is developed to account for systems where {\it ortho-para} distinction is…