Wyniki wyszukiwania - BazTech

Ograniczanie wyników

Powiadomienia systemowe

Sesja wygasła!
Sesja wygasła!
Sesja wygasła!

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: variable box shape

Sortuj według:

Ogranicz wyniki do:

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

Wojciechowski K. W.

Computational Methods in Science and Technology

2002

Vol. 8, nr 2

77--83

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.