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10 papers · 2 filters
Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations
Zheyong Fan, Topi Siro, Ari Harju
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formu…
A van der Waals density functional for solids
Torbjörn Björkman
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as bei…
Magnetic field sensor with voltage-tunable sensing properties
Witold Skowroński, Piotr Wiśniowski, Tomasz Stobiecki +3
We report on a magnetic field sensor based on CoFeB/MgO/CoFeB magnetic tunnel junctions. By taking advantage of the perpendicular magnetic anisotropy of the CoFeB/MgO interface, th…
Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
Hannu-Pekka Komsa, Jani Kotakoski, Simon Kurasch +3
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic…
Are we van der Waals ready?
T. Björkman, A. Gulans, A. V. Krasheninnikov +1
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy…
Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method
Yasuhiro Senda, Miyuki Fujio, Shuji Shimamura +2
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The re…