New optimized algorithms for molecular dynamics simulations

• Published in: Condensed Matter Physics
• Date: 2002
• Main Authors: Omelyan, I.P., Mryglod, I.M., Folk, R.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2002
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120663
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: New optimized algorithms for molecular dynamics simulations / I.P. Omelyan, I.M. Mryglod, R. Folk // Condensed Matter Physics. — 2002. — Т. 5, № 3(31). — С. 369-390. — Бібліогр.: 37 назв. — англ.

The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of various phenomena in physics, chemistry and biology. The development of efficient MD algorithms for integration of the equations of motion in classical and quantum many-body systems should therefore...