Zobrazeno 1 - 10
of 205
pro vyhledávání: '"Makkonen, I."'
Publikováno v:
Phys. Rev. Lett. 129, 166403 (2022)
We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave functions with long-range correlations included. This gives new insight
Externí odkaz:
http://arxiv.org/abs/2202.13204
Autor:
Tuomisto, F., Makkonen, I., Heikinheimo, J., Granberg, F., Djurabekova, F., Nordlund, K., Velisa, G., Bei, H., Xue, H., Weber, W.J., Zhang, Y.
Publikováno v:
In Acta Materialia 1 September 2020 196:44-51
Publikováno v:
J. Chem. Phys. 141, 234102 (2014)
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wav
Externí odkaz:
http://arxiv.org/abs/1408.4701
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation and yields
Externí odkaz:
http://arxiv.org/abs/1310.8113
Publikováno v:
Phys. Rev. B 87, 035144 (2013)
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in t
Externí odkaz:
http://arxiv.org/abs/1111.6470
Akademický článek
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Autor:
Makkonen, I., Puska, M. J.
Publikováno v:
Physical Review B 76, 054119 (2007).
We report a computational first-principles study of positron trapping at vacancy defects in metals and semiconductors. The main emphasis is on the energetics of the trapping process including the interplay between the positron state and the defect's
Externí odkaz:
http://arxiv.org/abs/0704.2168
Publikováno v:
Physical Review B 75, 054201 (2007) (10 pages)
Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we study possib
Externí odkaz:
http://arxiv.org/abs/cond-mat/0609461
Autor:
Torsti, T., Eirola, T., Enkovaara, J., Hakala, T., Havu, P., Havu, V., Höynälänmaa, T., Ignatius, J., Lyly, M., Makkonen, I., Rantala, T. T., Ruokolainen, J., Ruotsalainen, K., Räsänen, E., Saarikoski, H., Puska, M. J.
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approa
Externí odkaz:
http://arxiv.org/abs/cond-mat/0601201
Publikováno v:
Physical Review B 73, 035103 (2006)
Measuring the Doppler broadening of the positron annihilation radiation or the angular correlation between the two annihilation gamma quanta reflects the momentum distribution of electrons seen by positrons in the material.Vacancy-type defects in sol
Externí odkaz:
http://arxiv.org/abs/cond-mat/0509025