First-Principles Molecular-Dynamics Calculations in Precision Engineering

Band structure engineering of TiO2 from first-principles calculations

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

First Principles Molecular Dynamics Simulation of Solution

We summarize the preliminary results concerning the hydration structure of trivalent rare-earth ions and the charge localization process in DNA fibers obtained during this fiscal year using a first principles molecular dynamics approach. In the first case, we demonstrated that the free energy surface obtained using the metadynamics based on the Car-Parrinello molecular dynamics for the hydratio...

Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations.

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effective Grüneisen parameters was confirmed at high pressures. This indicates that the conventional app...