Related papers: Potential energy landscape-based extended van der …
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
In this brief note, the configurational density of states of a system of particles interacting via power-law pair potentials is computed exactly. The result is consistent with a constant microcanonical heat capacity. The well-known form of…
The main contribution of the current study is two-fold. First, we investigate the energy landscape of the Ising and Potts models on finite two-dimensional lattices without external fields in the low temperature regime. The complete analysis…
We review recent results on the potential energy landscape (PES) of model liquids. The role of saddle-points in the PES in connecting dynamics to statics is investigated, confirming that a change between minima-dominated and…
During the last stage of collapse of a compact object into the horizon of events, the potential energy of its surface layer decreases to a negative value below all limits. The energy-conservation law requires an appearance of a…
At long distances interactions between neutral ground state atoms can be described by the Van der Waals potential V(r) =-C6/r^6-C8/r^8 - ... . In the ultra-cold regime atom-atom scattering is dominated by s-waves phase shifts given by an…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
We explore the properties of the equilibrium space of van der Waals thermodynamic systems. We use an invariant representation of the fundamental equation by using the law of corresponding states, which allows us to perform a general…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
It is shown that the existence of single critical point of the fluid described by van der Waals equation of state is not the hypothesis and it is the consequence of the thermodynamic conditions of liquid-vapor phase equilibrium. It is also…
How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential…
Optical thermodynamics offers a distinctive framework for understanding complex phenomena in multimode systems, yet standard ideal-gas-like formulation neglects the effect of nonlinear interaction on thermodynamic quantities, significantly…
We study the ground state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small ($\sim 3$) to very large ($\sim 10^7$) particle numbers. We use the correlated two-body basis functions and the…
It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
We analyze one thousand independent equilibrium trajectories of a system of 155 Lennard Jones particles to separate in a model-free approach the role of temperature and the role of the explored potential energy landscape basin depth in the…
We consider the main physical notions and phenomena described by the author in his mathematical theory of thermodynamics. The new mathematical model yields the equation of state for a wide class of classical gases consisting of non-polar…
In this paper we present a mathematical analysis for a steady-state laminar boundary layer flow, governed by the Ostwald-de Wael power-law model of an incompressible non- Newtonian fluid past a semi-infinite power-law stretched flat plate…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…