Atomic relaxation

The F2B slab model weakens the oscillations and calculations on F2B model quickly converge. However, the F2B model leads to artificial narrowness of band gap. Besides, when the number of layers increases, surface energy obtained from all three slab models approaches similar values. In particular, values of surface energy from DFT calculations converge to the experimental range for all three slab models.

8p dianmotminh02 03-05-2024 9 2   Download

The Monte Carlo N-Particle code (MCNP4C2 version) has been modified for atomic relaxation in both source code and library to simulate XRF spectra for different measurement configurations. The modified code was then used to simulate XRF spectra of six metal samples: Ni, Cu, Zn, Pd, Ag, Au, and Au alloys on an XRF spectrometer. The results are compared to those of experimental measurements.

12p nguaconbaynhay10 19-02-2021 13 2   Download

The simulation finds a large number of vacancy-simplexes, which plays a role of diffusion vehicle for cobalt atom and varies with relaxation degree. A new diffusion mechanism for tracer diffusivity in cobalt amorphous solid is supposed as follows: The elemental atomic movement includes a jump of neighbouring atoms into the vacancy-simplexes and then collective displacement of a large number of atoms.

9p larachdumlanat127 20-12-2020 18 3   Download

In the present article, we address the question that how important role do the Quantum Mechanic (QM) and Molecular Mechanics (MM) forces play in ligand docking on protein, via the use semi-quantum relaxation approach (SQRA) using different forces, e.g. quantum, Van der Waals and Coulomb ones, in the process of ligand - protein docking. The QM approximation is applied to calculate the QM forces of neighbor protein-atoms acting on ligands. The L-J 6-12 empirical potential model and Coulomb rule are applied to calculate the forces from the rest protein-atoms on each ligand - atom.

11p uocvong01 24-09-2015 62 4   Download