首页|Random Green's Function Method for Large-Scale Electronic Structure Calculation

Random Green's Function Method for Large-Scale Electronic Structure Calculation

扫码查看
原文链接
  • NETL
  • NSTL
  • 万方数据
We report a linear-scaling random Green's function(rGF)method for large-scale electronic structure calcu-lation.In this method,the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace.With the rGF method,the Fermi-Dirac operator can be obtained directly,avoiding the polynomial expansion to Fermi-Dirac function.To demonstrate the applicability,we implement the rGF method with the density-functional tight-binding method.It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature,including H2O and Si clusters.We find with a simple deflation technique that the rGF self-consistent calculation of H2O clusters at T=0K can reach an error of～1meV per H2O molecule in total energy,compared to deterministic calculations.The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

汤明发、刘畅、张爱霞、张青云、翟佳羽、袁声军、柯友启

展开 >

School of Physical Science and Technology,ShanghaiTech University,Shanghai 201210,China

Xiaogan Sichuang Information Technology Co.,LTD,Xiaogan 432000,China

Institute of Mathematical Sciences,ShanghaiTech University,Shanghai 201210,China

Key Laboratory of Artificial Micro-and Nano-structures of Ministry of Education,and School of Physics and Technology,Wuhan University,Wuhan 430072,China

Wuhan Institute of Quantum Technology,Wuhan 430206,China

展开 >

国家自然科学基金国家自然科学基金国家自然科学基金

122279011197426312174291

2024

10.1088/0256-307X/41/5/053102

中国物理快报(英文版)
中国科学院物理研究所,中国物理学会

中国物理快报(英文版)

CSTPCDEI
影响因子：0.515
ISSN：0256-307X
年,卷(期)：2024.41(5)
  • 53