Zobrazeno 1 - 10
of 739
pro vyhledávání: '"Kokko, K."'
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities instead o
Externí odkaz:
http://arxiv.org/abs/2009.09178
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation where one nee
Externí odkaz:
http://arxiv.org/abs/1810.06491
Autor:
Punkkinen, M.P.J., Lahti, A., Huhtala, J., Lehtiö, J.-P., Rad, Z.J., Kuzmin, M., Laukkanen, P., Kokko, K.
Publikováno v:
In Applied Surface Science 30 November 2021 567
Autor:
Kuronen, A., Heinonen, M. H., Granroth, S., Perälä, R. E., Kilpi, T., Laukkanen, P., Lång, J., Dahl, J., Punkkinen, M. P. J., Kokko, K., Ropo, M., Johansson, B., Vitos, L.
Publikováno v:
Phys. Rev. B 92, 214113 (2015)
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obta
Externí odkaz:
http://arxiv.org/abs/1504.07576
Autor:
Kuzmin, M., Lehtiö, J.-P., Rad, Z.J., Mäkelä, J., Lahti, A., Punkkinen, M.P.J., Laukkanen, P., Kokko, K.
Publikováno v:
In Applied Surface Science 15 March 2020 506
In our previous study [Phys. Rev. B 86, 201104 (2012)] we introduced the so called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated it's strength in producing highly accurate equilibrium volumes for metals an
Externí odkaz:
http://arxiv.org/abs/1402.3671
The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent
Externí odkaz:
http://arxiv.org/abs/1207.5923
Autor:
Airiskallio, E., Nurmi, E., Väyrynen, I. J., Kokko, K., Ropo, M., Punkkinen, M. P. J., Johansson, B., Vitos, L.
Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been obtained. Some of the new results are quite unexpected and call for fu
Externí odkaz:
http://arxiv.org/abs/1201.4336
Short-range correlations in Ag-Pd alloys are investigated by analyzing the {\em ab initio} total energy of fcc based random Ag$_c$Pd$_{1-c}$. Since the information on the atomic interactions is incorporated in the energetics of alloys it is possible
Externí odkaz:
http://arxiv.org/abs/1106.2455
Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with
Externí odkaz:
http://arxiv.org/abs/0711.3747