A method to apply bond‐angle constraints in molecular dynamics simulations
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DOI: 10.1002/jcc.26466
Abstract: An algorithm to apply bond‐angle constraints in molecular dynamics simulations of macromolecules or molecular liquids is presented. It uses Cartesian coordinates and determines the Lagrange multipliers required for maintaining the constraints iteratively. It constitutes an… read more here.
Keywords: angle; bond; bond angle; angle constraints ... See more keywords
Ab initio study on the fast reversible phase transitions of Ge2Sb2Te5
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Applied Physics"
DOI: 10.1063/5.0050131
Abstract: Ge2Sb2Te5 (GST) alloy has the ability to quickly transform between the amorphous phase and the crystalline phase; therefore, it can be used in non-volatile phase change storage. First-principles molecular dynamics was used to simulate the… read more here.
Keywords: phase; crystallization; initio study; bond angle ... See more keywords
Impact of bond angle distortions on the temperature dependent band structure and subthreshold swing behavior of UTB SOI MOSFETs
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Physics D: Applied Physics"
DOI: 10.1088/1361-6463/ae251b
Abstract: An unexpected deviation has been observed in the subthreshold swing (SS) behavior at lower device temperatures, between theoretical predictions (expected to follow Boltzmann temperature scaling) and experimental results, which has mostly been attributed to the… read more here.
Keywords: band structure; angle distortions; bond angle; bond ... See more keywords