Related papers: Absolute surface energy determination
We provide a method for calculating time-averaged stress fluctuations on surfaces in a viscous incompressible fluid at equilibrium. We assume that (i) the time-averaged fluctuating stress is balanced in equilibrium at each position and that…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
We consider the capillary-gravity water wave equation in two dimensions. We assume that the fluid is inviscid, incompressible, irrotational and the air density is zero. We construct an energy functional and prove a local wellposedness…
Conventionally, surface tension is expressed as a force per unit length or as an energy per unit area. In this paper, we propose a thought experiment that consists of replacing the surface tension with an equivalent force per unit area…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
We establish the presence of a spectral gap near the real axis for the damped wave equation on a manifold with negative curvature. This results holds under a dynamical condition expressed by the negativity of a topological pressure with…
The microscopic studies on nuclear fission require the evaluation of the potential energy surface as a function of the collective coordinates. A reasonable choice of constraints on multipole moments should be made to describe the topography…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
We consider a set of electrostatic problems relevant for determining the real-space structure and the ground-state energy of a two-dimensional electron liquid subject to smooth external potentials. Three fundamental geometries are…
We explore an efficient way to numerically evaluate the response of the surface stress of a metal to changes in its superficial charge density by analysis of the strain-dependence of the work function of the uncharged surface. As an…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
We have systematically studied the surface properties, such as symmetric energy, neutron pressure, and symmetry energy curvature coefficient for Ne, Na, Mg, Al, and Si nuclei from the proton to neutron drip-lines. The Coherent Density…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…
An indication of spontaneous symmetry breaking is found in the two-dimensional $\lambda\phi^4$ model, where attention is paid to the functional form of an effective action. An effective energy, which is an effective action for a static…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann description to solutions for which the bulk volume fraction of…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
Second-order phase field models have emerged as an attractive option for capturing the advection of interfaces in two-phase flows. Prior to these, state-of-the-art models based on the Cahn-Hilliard equation, which is a fourth-order…
The origin and nature of dark energy is one of the most significant challenges in modern science. This research aims to investigate dark energy on astrophysical scales and provide a cosmology-independent method to measure its…