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We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged molecules. This provides a unified derivation connecting the Stillinger-Lovett moment conditions for ions to standard results for the dielectric constant for polar species and yields exact expressions for the small-k expansion of the two-point intermolecular charge-density function used to determine the total Coulomb energy. The latter is useful in determining corrections to the thermodynamics of uniform site-site molecular models simulated with spherically truncated Coulomb interactions.
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple analytical c
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{lambda}({bf r},{bf r})$, where $lambda$ determines the interaction strength. To obtain $h_{lambda}({bf r},{bf r})$ we use th
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and physically
We propose a model of run-and-tumble particles (RTPs) on a line with a fertile site at the origin. After going through the fertile site, a run-and-tumble particle gives rise to new particles until it flips direction. The process of creation of new pa
We propose a general method (based on the Wang-Landau algorithm) to compute numerically free energies that are obtained from the logarithm of the ratio of suitable partition functions. As an application, we determine with high accuracy the order-orde