245 citations · 667 across the 5 of their papers we have counts for
5 papers
Saddles in the energy landscape: extensivity and thermodynamic formalism
M. S. Shell, P. G. Debenedetti, A. Z. Panagiotopoulos
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energi…
An improved Monte Carlo method for direct calculation of the density of states
M. S. Shell, P. G. Debenedetti, A. Z. Panagiotopoulos
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the in…
A test of non-equilibrium thermodynamics in glassy systems: the soft-sphere case
E. La Nave, F. Sciortino, P. Tartaglia +2
The scaling properties of the soft-sphere potential allow the derivation of an exact expression for the pressure of a frozen liquid, i.e., the pressure corresponding to configurati…
On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
M. S. Shell, P. G. Debenedetti, A. Z. Panagiotopoulos
We present a rigorous derivation for off-lattice implementations of the so-called "random-walk" algorithm recently introduced by Wang and Landau [PRL 86, 2050 (2001)]. Originally d…
Molecular structural order and anomalies in liquid silica
M. S. Shell, P. G. Debenedetti, A. Z. Panagiotopoulos
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulatio…