FIRST-PRINCIPLES MOLECULAR-DYNAMICS SIMULATION OF EXPANDED LIQUID RUBIDIUM

被引：103

作者：

SHIMOJO, F ^{[1
]}

ZEMPO, Y ^{[1
]}

HOSHINO, K ^{[1
]}

WATABE, M ^{[1
]}

机构：

[1] SUMITOMO CHEM CO LTD, TSUKUBA 30032, IBARAKI, JAPAN

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.52.9320

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of expanded liquid rubidium are studied at 350 K, near the triple point, and 1400 K by means of a first-principles molecular-dynamics (MD) simulation, where the Kohn-Sham energy functional is minimized for each ionic configuration of the MD step using the preconditioned conjugate-gradient method. The results for the static structure at both temperatures and the diffusion coefficient near the triple point are in good agreement with experiments. While near the triple point the electron density rho(r) spreads over whole space, at high temperature rho(r) tends to localize due to a large spatial fluctuation of atomic density. The electron-ion correlation function is calculated using rho(r) and its temperature dependence is discussed.

引用

页码：9320 / 9329

页数：10

共 51 条

[1] ABINITIO MOLECULAR-DYNAMICS TECHNIQUES EXTENDED TO LARGE-LENGTH-SCALE SYSTEMS [J].