Related papers: Absolute surface energy determination
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
The vacuum energy of a conformally coupled scalar field on the d-dimensional sphere is calculated. On even spheres it is zero and on odd spheres it oscillates in sign. Results for the d-torus and d-cube are also given.
We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…
Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials…
Using the recently proposed multicanonical ensemble, we perform Monte Carlo simulation for the 2d 7-state Potts model and calculate its surface free energy density (surface tension) to be $2 f^s = 0.0241 \pm 0.0010$. This is an order of…
The heating of a two-dimensional electron gas by an rf electric field generated by a surface acoustic wave, which can be described by an electron temperature $T_e$, has been investigated. It is shown that the energy balance of the electron…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
In the present work we investigate a new statistical ensemble, which seems logical to be entitled the open one, for the case of a one-component system of ordinary particles. Its peculiarity is in complementing the consideration of a system…
The present work revisits the classical Wulff problem restricted to crystalline integrands, a class of surface energies that gives rise to finitely faceted crystals. The general proof of the Wulff theorem was given by J.E. Taylor (1978) by…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
Strain relaxations of a p(1x2) ordered oxygen layer on W(110) are measured as a function of temperature across the disordering transition using low-energy electron diffraction. The measured strains approach values of 0.027 in the [1-10] and…
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…
The Neumann Equation of State (EQS) allows obtaining the value of the surface free energy of a solid ${\gamma}_{SV}$ from the contact angle $({\theta})$ of a probe liquid with known surface tension ${\gamma}_{LV}$. The value of…
We show experimentally and theoretically that the persistence of large deviations in equilibrium step fluctuations is characterized by an infinite family of independent exponents. These exponents are obtained by carefully analyzing…
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…
The model under consideration is a semi-infinite two-dimensional two-component plasma (Coulomb gas), stable against bulk collapse for the dimensionless coupling constant $\beta<2$, in contact with a dielectric wall of dielectric constant…
In this work, we present a general machine learning approach for full-dimensional potential energy surfaces for tetra-atomic systems. Our method employs an active learning scheme trained on {\it ab initio} points, which size grows based on…
The vacuum expectation value of the surface energy-momentum tensor is evaluated for a massless scalar field obeying mixed boundary condition on an infinite plate moving by uniform proper acceleration through the Fulling-Rindler vacuum. The…
The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…