458 citations · 1.2k across the 11 of their papers we have counts for
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Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
Ulf R. Pedersen
Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for c…
The phase diagram of water from quantum simulations
Carl McBride, Eva G. Noya, Juan L. Aragones +2
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the…
Path integral Monte Carlo simulations for rigid rotors and their application to water
Eva G. Noya, Luis M. Sesé, Rafael Ramírez +3
In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this form…
Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins
E. G. Noya, M. M. Conde, C. Vega
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and…