E. Francisco

Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3

We have recently developed a non-empirical Debye-like model for the inclusion of thermal effects in the equation of state (EOS) of solids. This model allows the calculation of many thermodynamical properties from the E-V relationship. We report the results of a theoretical investigation that explores the EOS of two ionic solids: MgF2 and Al2O3. The interionic interactions are modelized using either the ab initio Perturbed Ion (aiPI) method or the electron gas formalism along with aiPI electronic wavefunctions, which are allowed to relax with crystal strains. Our EOS results are in overall good agreement with experimental data. Other thermodynamic properties behave in the same way, although Gruneisen constant and related quantities have significant errors. This may be caused by numerical inaccuracies on the high order derivatives needed for its calculation.

Atomistic simulation of Sr F 2 polymorphs

Electron gas interionic potentials (EGIP) have been developed to determine the equation of state (EOS) of the cubic (C1) and orthorhombic (C23) polymorphs of

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules.

{\mathrm{SrF}}_{2},

A Molecular Energy Decomposition Scheme for Atoms in Molecules

including the thermal effects by means of a quasiharmonic Debye model. The zero pressure cell parameter

The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture

{(a}_{0}),

Two-electron integrations in the quantum theory of atoms in molecules

lattice energy

Chemical fragments in real space: Definitions, properties, and energetic decompositions

{(E}_{\mathrm{latt}}),

Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions

and bulk modulus

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

{(B}_{0})

Electron number probability distributions for correlated wave functions.

of the C1 phase are computed with errors smaller than 1.2%, 1.2%, and 7.1%, respectively. The predicted EOS is in good agreement with the observed data and satisfies the universal Vinet EOS. For the C23 phase, the optimized zero-