Wyniki wyszukiwania - BazTech

Ograniczanie wyników

2 Computational Methods in Science and Technology

Znaleziono wyników: 2

Liczba wyników na stronie

Wyniki wyszukiwania

Sortuj według:

Ogranicz wyniki do:

Applicability of the DFT Augmented Symmetry Approach to Simulations of the Chromium-based Rings : Cross-validation Using the PBE Functional

Wojciechowski M., Brzostowski B., Kamieniarz G.

Computational Methods in Science and Technology

2016

Vol. 22, No. 2

109--121

We present comprehensive convergence and accuracy tests for predictions of the augmented symmetry approach suggested to reduce computational complexity of the DFT calculations for molecular rings. Using the PBE functional, we demonstrate the numerical stability of magnetic couplings, magnetic moments and the HOMO-LUMO gaps with respect to the size of the basic parameters RKM, the number of k-points and types of the unit cells as well as to the presence of full or absence of any point group symmetry. We show that both the performance and the final results are equal to those obtained for the standard approaches but the computing time is significantly lower. We conclude that the value RKM = 3:0 and a single k-point in the irreducible Brillouin zone are enough to reach the uncertainty of magnetic couplings of the order of 0:1 meV and a distortion resulting from the approach is irrelevant as far as the magnetic properties are concerned.

EIT Four-Level Lambda Scheme of Cold Rubidium Atoms

Brzostowski B., Cao Long V., Dinh Xuan K., Grabiec B., Vu Ngoc S., Żaba A.

Computational Methods in Science and Technology

2010

Vol. spec. iss. (2)

13-16

In this paper, using the general master equation in the dipole interaction and the rotating-wave approximation, we will explain the experimental results obtained by Warsaw Group for Electromagnetically Induced Transparency in four-level lambda scheme of cold rubidium atoms. The theoretical calculations are in good agreement with the experimental data.