Finite temperature properties

P. Ballone, W. Andreoni, R. Car and M. Parrinello, Equilibrium Structures and Finite Temperature Properties of Silicon Microclusters from Ab Initio Molecular-Dynamics Calculations, Phys. Rev. Lett. 60... 

Li, J., L. J. Porter, and S. Yip, Atomistic Modeling of Finite-temperature Properties of Crystalline B-SiC. II.Thermal Conductivity and Effects of Point Defects. Journal of Nuclear Materials, 1998. 255 p. 139-152. 

R389 J. Jaklic and P. Prelovsek, Finite-Temperature Properties of Doped Antiferromagnets , Adv. Phys., 2000,49,1... 

We have so far only set up the tools that will be needed in the zero-temperature analysis of the total energy. To span the set of possible structural outcomes for a range of different temperatures requires a knowledge of the entropy of the competing phases. In order to effect such a calculation, we must first revisit the finite-temperature properties of crystals discussed in the previous chapter with an eye to how the entropy of the competing phases (including the liquid) may be determined. 

Chapter 35 - Monte Carlo simulations of the finite temperature properties of (H20)e,... 

It is possible to use an alternative approach, regarding the minimization of the functional as an optimization problem, which can be solved by means of the simulated annealing procedure. A simulated annealing technique based on MD can be efficiently applied to minimize the KS functional the resulting technique, called dynamical simulated annealing allows the study of finite temperature properties. 

El-Mellouhi, E, W. Sekkal, and A. Zaoui 2002, A modified Tersoff potential for the study of finite temperature properties of BP. PhysicaA, 311(1-2) pp. 130-136. 

Christie RA, Jordan KD (2005) Monte Carlo Simulations of the Finite Temperature Properties of (H20)6. In Dykstra C, Frenking G, Kim K, Scuseria G (eds) Theory and Applications of Computational Chemistry. Elsevier, New York, p 995-1009... 

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