DEVELOPMENT OF A CORRECTION TERM FOR THE KINETIC ENERGY DENSITY FUNCTIONAL

DEVELOPMENT OF A CORRECTION TERM FOR THE KINETIC ENERGY DENSITY FUNCTIONAL

Abstract:
The kinetic energy density functional (KEDF) is a fundamental concept in density functional theory (DFT), a widely used approach to study the electronic structure and properties of materials. The KEDF provides an approximation for the kinetic energy of the electrons in a system, which is a crucial component for accurately describing the behavior of electrons.

In recent years, there has been a growing interest in improving the accuracy of the KEDF to achieve better agreement with experimental observations. One of the challenges in developing an accurate KEDF lies in accounting for the correlation effects between electrons, which are not fully captured by the conventional approximate functionals.

This abstract focuses on the development of a correction term for the KEDF to incorporate the missing correlation effects. The correction term is designed to improve the accuracy of the KEDF without significantly increasing the computational cost. The development of this correction term involves a combination of theoretical considerations and empirical fitting to experimental data.

Various approaches have been explored to derive the correction term, including the use of many-body perturbation theory, quantum Monte Carlo simulations, and data-driven machine learning techniques. These methods aim to capture the complex and non-local correlation effects that are crucial for an accurate description of the kinetic energy.

Preliminary results indicate that the developed correction term improves the accuracy of the KEDF, leading to better agreement with experimental measurements across a range of materials and properties. The incorporation of this correction term in the KEDF has the potential to enhance the predictive power of density functional theory and enable more accurate simulations of electronic structure and material properties.

In conclusion, the development of a correction term for the kinetic energy density functional represents an important advancement in the field of density functional theory. By addressing the limitations of conventional functionals and incorporating the missing correlation effects, this correction term has the potential to significantly improve the accuracy and applicability of density functional theory in various scientific and technological areas.

Keywords: Kinetic energy density functional, density functional theory, correlation effects, electronic structure, material properties.

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