Computational nanotechnologyComputational nanotechnologyComputational nanotechnologyComputational nanotechnologyComputational nanotechnologyComputational nanotechnology2313-223X2587-9693YUR-VAK52975910.33693/2313-223X-2019-6-3-80-85ArticlesСтатьиResearch ArticleFULL-ELECTRON ORBITAL-FREE MODELING METHOD FOR ATOMIC SYSTEMS: THE FIRST STEPПОЛНОЭЛЕКТРОННЫЙ БЕЗОРБИТАЛЬНЫЙ МЕТОД МОДЕЛИРОВАНИЯ АТОМНЫХ СИСТЕМ: ПЕРВЫЙ ШАГZavodinskyVictor Grigor’evichЗаводинскийВиктор Григорьевич

Ph.D, professor; leader-researcher

доктор физико-математических наук, профессор; ведущий научный сотрудник

vzavod@mail.ruGorkushaOlga AlexandrovnaГоркушаОльга Александровна

Ph.D, doctor; senior researcher

кандидат физико-математических наук; старший научный сотрудник

o_garok@rambler.ruInstitute for Materials Science of the Russian Academy of SciencesИнститут материаловедения ХНЦ ДВО РАНKhabarovsk Department of Institute of Applied Mathematics of the Russian Academy of SciencesИнститут прикладной математики ДВО РАН, Хабаровское отделение1509201963NO3 (2019)№3 (2019)808505072023Copyright ©; 2019, Yur-VAKCopyright ©; 2019, Юр-ВАК2019Yur-VAKЮр-ВАКhttps://journals.eco-vector.com/2313-223X/about/editorialPolicieshttps://journals.eco-vector.com/2313-223X/article/view/529759

We studied an 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 dimers Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2 & Cl2, as well as for C3, C24 and C60 systems in good accordance to other theoretical and experimental data.

Мы изучили возможность разработки полноэлектронного безорбитального метода моделирования многоатомных систем с использованием результатов расчетов Кона-Шэма для одиночных атомов. Мы получили величины равновесных длин связи и энергии связи для димеров Li2, Be2, B2, C2, N2, O2, F2, Na2, Mg2, Al2, Si2, P2, S2 и Cl2, а также для систем C3, C24 и C60 в хорошем соответствии с другими теоретическими и экспериментальными данными.

квантовое моделированиетеория функционала плотностибезорбитальный подходкинетический функционалHohenberg H., Kohn W. Inhomogeneous Electron Gas // Physical Review. 1964. № 136. Р. B864-B871.Perdew J.P., Zunger A.S. Self-interaction correction to density functional approximation for many-electron systems // Physical Review. 1981. № 23. Р. 5048-5079.Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method // Physical Review. 1980. № 45. Р. 566-569.Perdew J.P., Wang Y. Accurate snd simple density functional for the electronic exchange energy // Physical Review. 1986. № 33. Р. 8800-8802.Thomas L.H. The calculation of atomic field // Proc. Cambr. Phil. Soc. 1927. № 23. Р. 542-548.Fermi E. Un metodo statistic per la determinazione di alcune priorieta dell’atomo // Rend. Accad. Lincei. 1927. № 6. Р. 602-607.Weizsacker C.F. Theorie de Kernmassen // Z. Physik. 1935. № 96. Р. 431-458.Kohn W., Sham J.L. Self-consistent equations including exchange and correlation effects // Phys. Rev. 1965. № 140. Р. A1133-A1138.Garcí-Gonźlez P., Alvarellos J.E., Chaćn E. Nonlocal symmetrized kinetic-energy density functional: Application to simple surfaces // Phys. Rev. 1998. № 57. Р. 4857-4862.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. Р. 163-167.Wang Y.A., Carter E.A. Orbital-free kinetic-energy density functional theory // In: Theoretical Methods in Condensed Phase Chemistry / ed. S.D. Schwartz. Springer, Dordrecht.: 2002. Р. 117-184.Huajie Chen, Aihui Zhou. Orbital-free density functional theory for molecular structure calculations // Numerical Mathematics: Theory, Methods and Applications. 2008. № 1. Р. 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. Р. 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: V. Bach, S.L. Delle. Springer, Dordrecht.: 2014. Р. 113-135.Sarry A.M., Sarry M.F. To the density functional theory // Physics of Solid State. 2012. № 54 (6). Р. 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). Р. 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. Р. 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). Р. 427-432.Zavodinsky V.G., Gorkusha O.A. Development of the orbital free approach for heteroatomic systems // Nanosystems: Physics, Chemistry, Mathematics. 2016. № 7 (6). Р. 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). Р. 189-195.Zavodinsky V.G., Gorkusha O.A. Orbital-free modeling method for materials contained atoms with d-electrons // International Journal of Scientific Research in Computer Science, Engineering and Information Technology. 2018. № 3 (7). Р. 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. Р. 67-98.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.Beckstedte M., Kley A., Neugebauer J., Scheffler M. Density functional theory calculation for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics // Computational Physics Communications. 1997. № 107. Р. 187-205.