Development of the orbital-free approach for hetero-atomic systems

Abstract

The key problem of the orbital-free approach is calculation of kinetic energy, especially for hetero-atomic systems. In this work, we used the mono-atomic functionals of kinetic energy to construct the kinetic functionals of complicated systems. We constructed some atomic weights associated with densities of single atoms and then calculated kinetic functions for some atomic complexes. For the examples of SiC, SiAl, AlC, SiO and CO dimers we have demonstrated possibility of our approach to find equilibrium interatomic distances and dissociation energies for hetero-atomic systems.

Energetics of carbon nanotubes with open edges: Modeling and experiment

“…The OF method, based on the kinetic energy functionals ε kin specified for the each type of atoms was developed in our previous works [9][10][11][12]. We demonstrated ability of our method to describe the structure and energy of atomic systems consisting of two, three, and four atoms of various types.…”

“…We did not find other data regarding the dependence of the SWCNTs' energy on the diameter value, therefore we performed our own calculations from the first principles, using two methods based on DFT [6]: namely, the KS [7] method realized in the FHI96md [8] package and the orbital-free (OF) method described in [9][10][11][12].…”

Investigation of GH Modulus on the Linear Elastic Glucose Behavior Based On Three Diabetes Patients’ Data using the GH-Method: Math-Physical Medicine, Part 3 (No. 350)

“…Our OF approach is based on the kinetic energy functional specified for each type of atoms. In previous works we demonstrated ability of our method to describe in the pseudopotential approximation the structure and energy of atomic systems consisted of two, three, and four atoms of various types [12][13][14][15][16]. In particularly, we simulated carbon nanotubes and tried to study dependence of binding energy on diameter of CNT [16].…”

On a possibility to develop a full-potential orbital-free modeling approach

“…In our recent works [17][18][19][20][21], we described an orbital-free pseudopotential approach for modeling of nanosystems containing atoms with s, p and d electrons. The key point of the approach was finding of the kinetic energy using some functions special for each type of atoms.…”