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Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory

100%

Marchwiany M., Birowska M., Majewski J.

Acta Physica Polonica A

2016

vol. 130

issue 5

1236-1238

In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.

Effect of the Sign of Anisotropy Constants on the Properties of the System of Interacting Ferromagnetic Nanoparticles

76%

Sadek M., Marchwiany M., Woinska M., Majhofer A., Gosk J., Twardowski A., Szczytko J.

Acta Physica Polonica A

2016

vol. 129

issue 1a

A-53-A-55

We use the Monte Carlo simulation method to investigate the influence of the signs of magnetocrystalline anisotropy constants and the magnetic dipole-dipole interactions on the zero field cooled-field cooled magnetization experiments and hysteresis curves of a system of magnetic nanoparticles. Positive first cubic anisotropy constant K₁ results in larger blocking temperatures and larger coercive fields of a system, while the second anisotropy constant K₂ is practically of negligible importance for the phenomena investigated. Magnetic dipole-dipole interactions are important only in the most dense systems of particles and their effects practically disappear for systems where the distance between the closest particles exceeds three particle diameters.

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2 Acta Physica Polonica A

2 2016

2 Marchwiany M.

1 Birowska M.

1 Gosk J.

1 Majewski J.

1 Majhofer A.

1 Sadek M.

1 Szczytko J.

1 Twardowski A.

1 Woinska M.

Search results

Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory

Effect of the Sign of Anisotropy Constants on the Properties of the System of Interacting Ferromagnetic Nanoparticles