基于无轨道密度泛函理论的金属钠板系统能量泛函

doi:10.13438/j.cnki.jdzk.2023.06.014

吉首大学学报（自然科学版） ›› 2023, Vol. 44 ›› Issue (6): 90-96.DOI: 10.13438/j.cnki.jdzk.2023.06.014

基于无轨道密度泛函理论的金属钠板系统能量泛函

刘润凤，胡奇宏，周芳，程晓迪，王小云，黄勇刚

(吉首大学物理与机电工程学院，湖南吉首 416000)

出版日期:2023-11-25 发布日期:2023-12-19
通讯作者: 王小云（1974—），女，湖南张家界人，吉首大学物理与机电工程学院教授，硕士，主要从事光学研究.E-mail：wxyyun@163.com.
作者简介:刘润凤（1995—），女，湖南邵阳人，硕士，主要从事光学研究
基金资助:
国家自然科学基金资助项目（11964010,11464013）；湖南省自然科学基金资助项目（2020JJ4495）；湖南省教育厅重点项目（22A0377，21A0333）；吉首大学校级自然科学类科研项目（JDY21032）

Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab

LIU Runfeng,HU Qihong,ZHOU Fang,CHENG Xiaodi,WANG Xiaoyun,HUANG Yonggang

(College of Physics and Electromechanical Engineering,Jishou University,Jishou 416000,Hunan China)

Online:2023-11-25 Published:2023-12-19

摘要/Abstract

摘要：使用OF-DFT计算了金属钠板的基态密度和功函数，并通过大量数值实验，确定了对于金属钠板获得准确基态性质所需的vW动能泛函.结果表明，金属钠板获得准确基态性质所需的vW动能泛函比重为0.4，该动能泛函比重能适用于不同的交换关联势.

关键词： 无轨道密度泛函理论, 能量泛函, 基态性质, 密度泛函理论

Abstract: The method of using OF-DFT to study the ground-state density and work function of metal sodium plates was explored.Through extensive numerical experiments,it was determined that a vW kinetic energy functional weight of 0.4 is required to obtain accurate ground-state properties for metal sodium plates,and this kinetic energy functional weight is applicable to different exchange-correlation potentials.

Key words: orbital-free density functional theory, energy functional, ground-state properties, density functional theory

刘润凤, 胡奇宏, 周芳, 程晓迪, 王小云, 黄勇刚. 基于无轨道密度泛函理论的金属钠板系统能量泛函[J]. 吉首大学学报（自然科学版）, 2023, 44(6): 90-96.

LIU Runfeng, HU Qihong, ZHOU Fang, CHENG Xiaodi, WANG Xiaoyun, HUANG Yonggang. Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab[J]. Journal of Jishou University(Natural Sciences Edition), 2023, 44(6): 90-96.

参考文献

[1] HOHENBERG P,KOHN W.Inhomogeneous Electron Gas[J].Physical Review,1964,136(3B):B864.DOI:10.1103/PhysRev.136.B864.
[2] KOHN WALTER,SHAM LU JEU.Self-Consistent Equations Including Exchange and Correlation Effects[J].Physical Review,1965,140(4A):A1133.DOI:10.1103/PhysRev.140.A1133.
[3] SHAO Xuecheng,JIANG Kaili,MI Wenhui,et al.DFTpy:An Efficient and Object-Oriented Platform for Orbital-Free DFT Simulations[J].Wiley Interdisciplinary Reviews:Computational Molecular Science,2021,11(1):e1482.DOI:10.1002/wcms.1482.
[4] CONSTANTIN LUCIAN,FABIANO EDUARDO,DELLA SALA FABIO.Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids[J].The Journal of Physical Chemistry Letters,2018,9(15):4385-4390.
[5] CONSTANTIN LUCIAN,FABIANO EDUARDO,DELLA SALA FABIO.Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory[J].Journal of Chemical Theory and Computation,2019,15(5):3044-3055.
[6] WITT WILLIAM C,BEATRIZ G,DIETERICH JOHANNES M,et al.Orbital-Free Density Functional Theory for Materials Research[J].Journal of Materials Research,2018,33(7):777-795.
[7] TOSCANO GIUSEPPE,STRAUBEL JAKOB,KWIATKOWSKI ALEXANDER,et al.Resonance Shifts and Spill-Out Effects in Self-Consistent Hydrodynamic Nanoplasmonics[J].Nature Communications,2015,6(1):1-11.
[8] LUO Kai,KARASIEV VALENTIN V,TRICKEY S B.A Simple Generalized Gradient Approximation for the Noninteracting Kinetic Energy Density Functional[J].Physical Review B,2018,98(4):041111.DOI:10.1103/PhysRevB.98.041111.
[9] LUO Kai,KARASIEV VALENTIN V,TRICKEY S B.Towards Accurate Orbital-Free Simulations:A Generalized Gradient Approximation for the Noninteracting Free Energy Density Functional[J].Physical Review B,2020,101(7):075116.DOI:10.1103/PhysRevB.101.075116.
[10] LI Wancong,ZHOU Qiang,ZHANG Pu,et al.Direct Electro Plasmonic and Optic Modulation via a Nanoscopic Electron Reservoir[J].Physical Review Letters,2022,128(21):217401.DOI:10.1103/PhysRevLett.128.217401.
[11] CIRAC CRISTIAN,DELLA SALA FABIO.Quantum Hydrodynamic Theory for Plasmonics:Impact of the Electron Density Tail[J].Physical Review B,2016,93(20):205405.DOI:10.1103/PhysRevB.93.205405.
[12] BAGHRAMYAN HENRIKH,DELLA SALA FABIO,CIRAC CRISTIAN.Laplacian-Level Quantum Hydrodynamic Theory for Plasmonics[J].Physical Review X,2021,11(1):011049.DOI:10.1103/PhysRevX.11.011049.
[13] RAZA SREN,STENGER NICOLAS,KADKHODAZADEH SHIMA,et al.Blueshift of the Surface Plasmon Resonance in Silver Nanoparticles Studied with EELS[J].Nanophotonics,2013,2(2):131-138.
[14] YAN Wei.Hydrodynamic Theory for Quantum Plasmonics:Linear-Response Dynamics of the Inhomogeneous Electron Gas[J].Physical Review B,2015,91(11):115416.DOI:10.1103/PhysRevB.91.115416.
[15] CIRAC CRISTIAN.Current-Dependent Potential for Nonlocal Absorption in Quantum Hydrodynamic Theory[J].Physical Review B,2017,95(24):245434.DOI:10.1103/PhysRevB.95.245434.
[16] TANCOGNE-DEJEAN NICOLAS,OLIVEIRA MICAEL J T,ANDRADE XAVIER,et al.Octopus,a Computational Framework for Exploring Light-Driven Phenomena and Quantum Dynamics in Extended and Finite Systems[J].The Journal of Chemical Physics,2020,152(12):124119.DOI:10.1063/1.5142502.
[17] TANCOGNE-DEJEAN NICOLAS,RUBIO ANGEL.Parameter-Free Hybridlike Functional Based on an Extended Hubbard Model:DFT+U+V[J].Physical Review B,2020,102(15):155117.DOI:10.1103/PhysRevB.102.155117.
[18] PAYAMI MAHMOUD.Finite-Size Effects and the Stabilized Spin-Polarized Jellium Model for Metal Clusters[J].The Journal of Chemical Physics,1999,111(18):8344-8349.
[19] PAYAMI MAHMOUD.Volume Change of Bulk Simple Metals and Simple Metal Clusters due to Spin Polarization[J].Journal of Physics:Condensed Matter,2001,13(18):4129.DOI:10.1088/0953-8984/13/18/320.
[20] PAYAMI MAHMOUD.Stabilized Jellium Model and Structural Relaxation Effects on the Fragmentation Energies of Ionized Silver Clusters[J].Canadian Journal of Physics,2004,82(3):239-247.
[21] HOROWITZ CLAUDIO M,PROETTO C R,PITARKE JOS MARA.Exact-Exchange Kohn-Sham Potential,Surface Energy,and Work Function of Jellium Slabs[J].Physical Review B,2008,78(8):085126.DOI:10.1103/PhysRevB.78.085126.
[22] SCHULTE F K.A Theory of Thin Metal Films:Electron Density,Potentials and Work Function[J].Surface Science,1976,55(2):427-444.
[23] LUO Hongjun,HACKBUSCH WOLFGANG,FLAD HEINZ-JRGEN,et al.Fully Self-Consistent Hartree-Fock Calculation of Jellium Slabs:Exact Treatment of the Exchange Operator[J].Physical Review B,2008,78(3):035136.DOI:10.1103/PhysRevB.78.035136.

基于无轨道密度泛函理论的金属钠板系统能量泛函

Energy Functional of Orbital-Free Density Functional Theory for Sodium Metal Slab

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