Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material

Tin disulfide SnS2 was recently proposed as a high efficiency solar cell precursor [1]. The aim of this work is a deep study of the structural disposition of the most important polytipes of this layered material, not only describing the electronic correlation but also the interatomic Van der Waals interactions that is present between the layers. The two recent implementations to take Van der Waals interactions into account in the VASP code are the self-consistent Dion et al. [2] functional optimized for solids by Michaelides et al [3] and the Grimme [4] dispersion correction that is applied after each autoconsistent PBE electronic calculation. In this work these two methods are compared with DFT PBE functional. The results we will presented at this Conference, demonstrates the enhancement of the geometric parameters by the use of the Van der Waals interactions in agreement with the experimental values.

Quantum molecular dynamics and ab initio studies of the crystal structure of hydrogen and deuterium

Hydrogen isotopes play a critical role both in inertial and magnetic confinemen Nuclear Fusion. Since the preferent fuel needed for this technology is a mixture of deuterium and tritium. The study of these isotopes particularly at very low temperatures carries a technological interest in other applications. The present line promotes a deep study on the structural configuration that hydrogen and deuterium adopt at cryogenic temperatures and at high pressures. Typical conditions occurring in present Inertial Fusion target designs. Our approach is aims to determine the crystal structure characteristics, phase transitions and other parameters strongly correlated to variations of temperature and pressure.

Simulación Ab Initio de los Isótopos de Hidrógeno en Altas Presiones

Tenemos una Metodología Multiescala por medio de la cual es posible estudiar las propiedades mecanicas de los isótopos de Hidrógeno. Observamos transiciones de Fase acorde con las reportadas por estudios experimentales. Existen discontinuidades en la variación de la velocidad del sonido que deben ser mejor estudiadas. Proponemos nuevas estructuras cristalinas para el Hidrógeno en Altas Presiones P mayor que 200 Gpa.

Ab initio Methodology for Calculating Elastic Constant and Sound Velocity for Hydrogen and Deuterium in Molecular Solid Phase

Hydrogen isotopes play a critical role both in inertial and magnetic confinement Nuclear Fusion. Since the preferent fuel needed for this technology is a mixture of deuterium and tritium. The study of these isotopes particularly at very low temperatures carries a technological interest in other applications. The present line promotes a deep study on the structural configuration that hydrogen and deuterium adopt at cryogenic temperatures and at high pressures. Typical conditions occurring in present Inertial Fusion target designs. Our approach is aims to determine the crystal structure characteristics, phase transitions and other parameters strongly correlated to variations of temperature and pressure. With this results is possible calculated the elastic constant and sound velocity for hydrogen and deuterium in molecular solid phase.

Ab initio calculations of Ca III Stark broadening parameters,transition probabilities and radiative lifetimes

We have determined matrix elements for all experimental configurations of Ca III, including the 3s3p63d configuration. These values have been obtained using intermediate coupling (IC). For these IC calculations, we have used the standard method of least-squares fitting from the experimental energy levels, using the computer code developed by Robert Cowan. In this paper, using these matrix elements, we report the calculated values of the Ca III Stark widths and shifts for 148 spectral lines, of 56 Ca III spectral line transition probabilities and of eight radiative lifetimes of Ca III levels. The Stark widths and shifts, calculated using the Griem semi-empirical approach, correspond to the spectral lines of Ca III and are presented for an electron density of 1017 cm?3 and temperatures T = 1.0?10.0 (×104 K). The theoretical trends of the Stark broadening parameter versus the temperature are presented for transitions that are of astrophysical interest. There is good agreement between our calculations, for transition probabilities and radiative lifetimes, and the experimental values presented in the literature. We have not been able to find any values for the Stark parameters in the references.

Highly correlated ab initio study of the far infrared spectra of methyl acetate

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3COOCH3, and CH3COOCD3), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457 cm−1. The potential energy surface presents 18 minima that intertransform through three internal rotation motions. To analyze the far infrared spectrum at low temperatures, a three-dimensional Hamiltonian is solved variationally. The two methyl torsion barriers are calculated to be 99.2 cm−1 (C–CH3) and 413.1 cm−1 (O–CH3), for the cis-conformer. The three fundamental torsional band centers of CH3COOCH3 are predicted to lie at 63.7 cm−1 (C–CH3), 136.1 cm−1 (O–CH3), and 175.8 cm−1 (C–O torsion) providing torsional state separations. For the 27 vibrational modes, anharmonic fundamentals and rovibrational parameters are provided. Computed parameters are compared with those fitted using experimental data.