J. N. Teixeira Rabelo

TL;DR: In this article, the temperature dependence of the intermolecular distance and the cohesive energy in the high-temperature modification of C60 solid fullerene was studied on basis of the correlative method of unsymmetrized self-consistent field.

TL;DR: Using fixed node diffusion quantum Monte Carlo (FN-DMC) simulations and density functional theory (DFT) within the generalized gradient approximations, the total energies of the relaxed and unrelaxed neutral, cationic, and anionic aluminum clusters were calculated in this paper.

TL;DR: In this paper, the saturated vapor pressure and enthalpy of sublimation of fullerene were calculated using a virial expansion for the gas and the correlative method of an unsymmetrized self-consistent field for the crystal, from the equilibrium point with the orientationally ordered phase up to the spinodal point estimated as

TL;DR: In this paper, the binding energies of small lithium clusters using all electron diffusion quantum Monte Carlo (DMC) simulation, coupled-cluster (CCSD(T)) approach, as well as density functional theory (DFT) with different exchange-correlation (xc) functionals are compared.

TL;DR: In this article, the authors extend the unsymmetrized self-consistent field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of a free-standing graphene monolayer.