Ebner, C and Krishnamurthy, HR and Pandit, Rahul (1991) Densityfunctional theory for classical fluids and solids. In: Physical Review A, 43 (8). pp. 43554364.

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Abstract
We formulate a densityfunctional theory that is capable of describing simultaneously the solid, liquid, and gas phases of a simple classical material. The formalism can be reduced to the EbnerSaamStroud theory for the liquidgas case and to a generalized version of the RamakrishnanYoussouff theory for the liquidsolid case. The theory requires as input the direct correlation functions of a uniform fluid. As an example we apply the formalism to the calculation of the phase diagram of a system with LennardJones intermolecular interactions. We obtain the correlation functions from a closure scheme proposed by Zerah and Hansen [J. Chem. Phys. 84, 2336 (1986)]. The calculated densitytemperature phase diagram compares favorably with those obtained from numerical simulations of the same model system. We also compute the equations of state in the solid and fluid phases.
Item Type:  Journal Article 

Additional Information:  Copyright for this article belongs to American Physical Society 
Department/Centre:  Division of Physical & Mathematical Sciences > Physics 
Depositing User:  HS Usha 
Date Deposited:  26 Jul 2004 
Last Modified:  19 Sep 2010 04:14 
URI:  http://eprints.iisc.ac.in/id/eprint/1164 
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