Computer simulations of elastic constants without calculating derivatives of the interaction potential

• Autorzy: Wojciechowski K. W.

Identyfikatory

DOI

10.12921/cmst.2002.08.02.77-83

• Języki publikacji: EN

Abstrakty

EN

Two Monte Carlo methods of elastic constants determination which do not require using any derivatives of the interaction potential between the particles are described. The first method corresponds to the free energy differentiation with respect to deformation in the fixed box ensemble (NVT). The second method is based on the analysis of the box fluctuations in the constant pressure ensemble with variable box shape (NpT). Its additional advantage is that it does not require any knowledge of the reference state of the system prior to simulations.

Słowa kluczowe

EN

computer simulation; elastic constant; interaction potential; fixed box ensemble; NVT; variable box shape; NpT

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2002
• Tom: Vol. 8, nr 2
• Strony: 77--83
• Opis fizyczny: Bibliogr. 33 poz., rys.

Twórcy

autor

Wojciechowski K. W.

• Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17/19, 60-179 Poznań, Poland

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