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      Simple and Accurate Exchange Energy for Density Functional Theory

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          Abstract

          A non-empirical exchange functional based on an interpolation between two limits of electron density, slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman from 1984 which considered the response of a free-electron gas to an external periodic potential, but further assume that the perturbing potential also induces Bragg diffraction of the Fermi electrons. The interpolation function is motivated by the exact exchange functional of a hydrogen atom. Combined with our recently proposed correlation functional, tests on 56 small molecules show that, for the first-row molecules, the exchange-correlation combo predicts the total energies four times more accurately than the presently available Quantum Monte Carlo results. For the second-row molecules, errors of the core electrons exchange energies can be corrected, leading to the most accurate first- and second-row molecular total energy predictions reported to date despite minimal computational efforts. The calculated bond energies, zero point energies, and dipole moments are also presented, which do not outperform other methods.

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          Most cited references 23

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          Generalized Gradient Approximation Made Simple

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            Note on Exchange Phenomena in the Thomas Atom

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              Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

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                Author and article information

                Contributors
                Role: Academic Editor
                Journal
                Molecules
                Molecules
                molecules
                Molecules
                MDPI
                1420-3049
                31 July 2020
                August 2020
                : 25
                : 15
                Affiliations
                [1 ]Department of Physics, Faculty of Science, Naresuan University, Phitsanulok 65000, Thailand
                [2 ]Thailand Center of Excellence in Physics, Ministry of Higher Education, Science, Research and Innovation, 328 Si Ayutthaya Road, Bangkok 10400, Thailand
                [3 ]Independent Researcher, Phitsanulok 65000, Thailand; hathaithip.chachiyo@ 123456gmail.com
                Author notes
                [* ]Correspondence: teepanisc@ 123456nu.ac.th
                Article
                molecules-25-03485
                10.3390/molecules25153485
                7436057
                32751903
                © 2020 by the authors.

                Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

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