najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2019-10-4-402-409najo-513Research ArticlePHYSICSФИЗИКАOn a possibility to develop a full-potential orbital-free modeling approachZavodinskyV. G.

Tikhookeanskaya str., 153, Khabarovsk, 680042

vzavod@mail.ruGorkushaO. A.

Dzerzhinsky, 54, Khabarovsk, 680000

Institute for Material ScienceRussian FederationInstitute of Applied Mathematics, Khabarovsk DivisionRussian Federation201905082025104402–409Copyright © Zavodinsky V.G., Gorkusha O.A., 20252025Zavodinsky V.G., Gorkusha O.A.Zavodinsky V.G., Gorkusha O.A.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/513

We studied a principal opportunity to develop a full–potential orbital–free method for modeling of multi–atomic systems using results of Kohn– Sham calculations for single atoms. We have obtained equilibrium bond lengths and binding energies for homoatomic dimers Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2, and Cl2 as well as for heteroatomic dimers CSi, CB, CN, CO, SiO, NO, AlO, AlC, and NaCl. We analyzed our results and concluded that they are coordinated with experimental data not worse, than the results received by means of full-electrons calculations by the Kohn–Sham method.

orbital-freedensity functionalfull-potentialReferencesHohenberg H., Kohn W. Inhomogeneous Electron Gas. Physical Review, 1964, 136, P. B864–B871.Hohenberg H., Kohn W. Inhomogeneous Electron Gas. Physical Review, 1964, 136, P. B864–B871.Perdew J.P., Zunger A.S. Self-interaction correction to density functional approximation for many-electron systems. Physical Review, 1981, 23, P. 5048–5079.Perdew J.P., Zunger A.S. Self-interaction correction to density functional approximation for many-electron systems. Physical Review, 1981, 23, P. 5048–5079.Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method. Physical Review, 1980, 45, P. 566–569.Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method. Physical Review, 1980, 45, P. 566–569.[4] Perdew J.P., Wang Y. Accurate snd simple density functional for the electronic exchange energy. Physical Review, 1986, 33, P. 88008802.[4] Perdew J.P., Wang Y. Accurate snd simple density functional for the electronic exchange energy. Physical Review, 1986, 33, P. 88008802.Thmas L.H. The calculation of atomic field. Proc. Cambr. Phil. Soc., 1927, 23, P. 542–548.Thmas L.H. The calculation of atomic field. Proc. Cambr. Phil. Soc., 1927, 23, P. 542–548.Fermi E. Un metodo statistic per la determinazione di alcune priorieta dell’atomo. Rend. Accad. Lincei., 1927, 6, P. 602607.Fermi E. Un metodo statistic per la determinazione di alcune priorieta dell’atomo. Rend. Accad. Lincei., 1927, 6, P. 602607.v. Weizsacker C.F. Theorie de Kernmassen. Z. Physik, 1935, 96, P. 431458.v. Weizsacker C.F. Theorie de Kernmassen. Z. Physik, 1935, 96, P. 431458.Kohn W., Sham J.L. Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140, P. A1133–A1138.Kohn W., Sham J.L. Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140, P. A1133–A1138.Garcia´- Gonza´lez P., Alvarellos J.E., Chaco´n E. Nonlocal symmetrized kinetic- energy density functional: Application to simple surfaces. Phys. Rev., 1998, 57, P. 48574862.Garcia´- Gonza´lez P., Alvarellos J.E., Chaco´n E. Nonlocal symmetrized kinetic- energy density functional: Application to simple surfaces. Phys. Rev., 1998, 57, P. 48574862.Gomez S., Gonzalez L.E., Gonzalez D.J., Stott M.J., Dalgic S., Silbert M.J. Orbital free ab initio molecular dynamic study of expanded liquid Cs. Non-Cryst. Solids, 1999, 250-252, P. 163–167.Gomez S., Gonzalez L.E., Gonzalez D.J., Stott M.J., Dalgic S., Silbert M.J. Orbital free ab initio molecular dynamic study of expanded liquid Cs. Non-Cryst. Solids, 1999, 250-252, P. 163–167.Wang Y.A, Carter E.A. Orbital- free kinetic- energy density functional theory. In: Theoretical Methods in Condensed Phase Chemistry. Schwartz, S.D., Ed. Springer, Dordrecht.: 2002, P. 117–184.Wang Y.A, Carter E.A. Orbital- free kinetic- energy density functional theory. In: Theoretical Methods in Condensed Phase Chemistry. Schwartz, S.D., Ed. Springer, Dordrecht.: 2002, P. 117–184.Huajie Chen, Aihui Zhou. Orbital- free density functional theory for molecular structure calculations. Numerical Mathematics: Theory, Methods and Applications, 2008, 1, P. 1–28.Huajie Chen, Aihui Zhou. Orbital- free density functional theory for molecular structure calculations. Numerical Mathematics: Theory, Methods and Applications, 2008, 1, P. 1–28.Hung L., Carter E.A. Accurate Simulations of Metals at the Mesoscale: Explicit Treatment of 1 Million Atoms with Quantum Mechanics. Chemical Physics Letters, 2009, 475, P. 163–170.Hung L., Carter E.A. Accurate Simulations of Metals at the Mesoscale: Explicit Treatment of 1 Million Atoms with Quantum Mechanics. Chemical Physics Letters, 2009, 475, P. 163–170.Karasiev V.V., Chakraborty D., Trickey S.B. Progress on New Approaches to Old Ideas:Orbital-Free Density Functionals. In: Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. Eds: Bach V, Delle S.L. Ed. Springer, Dordrecht.: 2014, P. 113–135.Karasiev V.V., Chakraborty D., Trickey S.B. Progress on New Approaches to Old Ideas:Orbital-Free Density Functionals. In: Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. Eds: Bach V, Delle S.L. Ed. Springer, Dordrecht.: 2014, P. 113–135.Sarry A.M., Sarry M.F. To the density functional theory. Physics of Solid State, 2012, 54(6), P. 1315–1322.Sarry A.M., Sarry M.F. To the density functional theory. Physics of Solid State, 2012, 54(6), P. 1315–1322.Bobrov V.B., Trigger S.A. The problem of the universal density functional and the density matrix functional theory. Journal of Experimental and Theoretical Physics, 2013, 116(4), P. 635–640.Bobrov V.B., Trigger S.A. The problem of the universal density functional and the density matrix functional theory. Journal of Experimental and Theoretical Physics, 2013, 116(4), P. 635–640.Zavodinsky V.G., Gorkusha O.A. A new Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles. Modeling and Numerical Simulation of Material Science, 2015, 5, P. 39–47.Zavodinsky V.G., Gorkusha O.A. A new Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles. Modeling and Numerical Simulation of Material Science, 2015, 5, P. 39–47.Zavodinsky V.G., Gorkusha O.A. Development of an orbital free approach for simulation of multiatomic nanosystems with covalent bonds. NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7(3), P. 427–432.Zavodinsky V.G., Gorkusha O.A. Development of an orbital free approach for simulation of multiatomic nanosystems with covalent bonds. NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7(3), P. 427–432.Zavodinsky V.G., Gorkusha O.A. Development of the orbital free approach for heteroatomic systems.NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7(6), P. 1010–1016.Zavodinsky V.G., Gorkusha O.A. Development of the orbital free approach for heteroatomic systems.NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2016, 7(6), P. 1010–1016.Zavodinsky V.G., Gorkusha O.A. New Orbital Free Simulation Method Based on the Density Functional Theory. Applied and Computational Mathematics, 2017, 6(4), P. 189–195.Zavodinsky V.G., Gorkusha O.A. New Orbital Free Simulation Method Based on the Density Functional Theory. Applied and Computational Mathematics, 2017, 6(4), P. 189–195.Zavodinsky V.G., Gorkusha O.A. Orbital- free modelling method for materials contained atoms with d- electrons. International Journal of Scientific Research in Computer Science, Engineering and Information Technology, 2018, 3(7), P. 57–62.Zavodinsky V.G., Gorkusha O.A. Orbital- free modelling method for materials contained atoms with d- electrons. International Journal of Scientific Research in Computer Science, Engineering and Information Technology, 2018, 3(7), P. 57–62.Fuchs M., Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Computational Physics Communications, 1999, 119, P. 67–98.Fuchs M., Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Computational Physics Communications, 1999, 119, P. 67–98.URL: http://elk.sourceforge.net.URL: http://elk.sourceforge.net.Huber K.R., Herzberg G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules. Litton Educational Publishing, N.Y.: 1979. 732 p.Huber K.R., Herzberg G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules. Litton Educational Publishing, N.Y.: 1979. 732 p.

The authors declare that there are no conflicts of interest present.