We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system’s degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configu...

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT), electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper co...

The study highlights the importance to develop the national economy through assuring energy security. The study aims to analyze how to develop renewable energy sources, determine the main priorities of Ukraine’s national security policy and discover novel ways of assuring energy security due to developing the industry of renewable energy in the light of environmental safety, energy conservation...

In this paper, we have obtained and presented new relativistic stellar configurations considering an anisotropic fluid distribution with a charge distribution and a gravitational potential Z(x) that depends on an adjustable parameter. The quadratic equation of state based on Feroze and Siddiqui viewpoint is used for the matter distribution. The new solutions can be written in terms of elementar...

In this paper we propose an algorithm for the minimization of potential energy functions. The new algorithm is based on the differential evolution algorithm of Storn and Price [1]. The algorithm is tested on two different potential energy functions. The first function is the Lennard Jones energy function and the second function is the many-body potential energy function of Tersoff [2, 3]. The f...

The scaling properties of the soft-sphere potential allow the derivation of an exact expression for the pressure of a frozen liquid, i.e., the pressure corresponding to configurations which are local minima in its multidimensional potential energy landscape. The existence of such a relation offers the unique possibility for testing the recently proposed extension of the liquid free energy to gl...

We describe a procedure to develop a fitting basis for molecular potential energy surfaces (PESs) that is invariant with respect to permutation of like atoms. The method is based on a straightforward symmetrization of a primitive monomial basis and illustrated for several classes of molecules. A numerically efficient method to evaluate the resulting expression for the PES is also described. The...

The accuracy of excited states calculated with Kohn-Sham density functional theory using the maximum overlap method has been assessed for the calculation of adiabatic excitation energies, excited state structures, and excited state harmonic and anharmonic vibrational frequencies for open-shell singlet excited states. The computed Kohn-Sham adiabatic excitation energies are improved significantl...

The complex conformational change from B-DNA to Z-DNA requires inversion of helix-handedness. Multiple degrees of freedom are intricately coupled during this transition, and formulating an appropriate reaction coordinate that captures the underlying complexity would be problematic. In this contribution, we adopt an alternative approach, based on the potential energy landscape perspective, to co...