Related papers: Potential energy landscape-based extended van der …
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
An alternative to the well-known complete form of the Mie-Gr\"uneisen equation of state (EOS) for water is suggested. A closed analytical description of the self-consistent EOS for an arbitrary medium based only on the first law of…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…
This study establishes the global well-posedness of the compressible non-isentropic Navier-Stokes/Allen-Cahn system governed by the van der Waals equation of state $p(\rho,\theta)=- a\rho^2+\frac{R\theta\rho}{1-b\rho}$ and degenerate…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
We extend the dynamic van der Waals model introduced by A. Onuki [Phys. Rev. Lett. 94, 054501 (2005)] to the description of cohesive granular flows under a plane shear to study their hydrodynamic instabilities. Numerically solving the…
We analyze a variant of the Desai-Zwanzig model [J. Stat. Phys. {\bf 19}1-24 (1978)]. In particular, we study stationary states of the mean field limit for a system of weakly interacting diffusions moving in a multi-well potential energy…
Using Lifshitz theory we assess the role of van der Waals forces at interfaces of ice and water. The results are combined with measured structural forces from computer simulations to develop a quantitative model of the surface free energy…
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
The local density of states (LDOS) of the adsorbate induced two-dimensional electron system (2DES) on n-InAs(110) is studied by low-temperature scanning tunneling spectroscopy. The LDOS exhibits irregular structures with fluctuation lengths…
Several protocols are proposed to build continuous energy surfaces of many-body quantum systems, regarding both energy and states. The standard variational principle is augmented with constraints on state overlap, ensuring arbitrary…
Weak limits as the density tends to infinity of classical ground states of integrable pair potentials are shown to minimize the mean-field energy functional. By studying the latter we derive global properties of high-density ground state…
The equations of state for an ideal generalized gas, like an ideal quantum gas, are expressed in terms of power laws of the temperature. The reduction of an ideal generalized gas to an ideal classical case occurs when the characteristic…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…
Within the scenario of the potential energy landscape (PEL), a thermodynamic model has been developed to uncover the physics behind the Angell plot. In our model, by separating the barrier distribution in PELs into a Gaussian-like and a…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
Thermodynamics and information have intricate inter-relations. The justification of the fact that information is physical, is done by inter-linking information and thermodynamics - through Landauer's principle. This modern approach towards…