基于数值原子轨道基组的第一性原理计算软件ABACUS  

Introduction to first-principles simulation package ABACUS based on systematically improvable atomic orbitals

作　　者：刘晓辉[1,2] 陈默涵[3] 李鹏飞[1,2] 沈瑜[4] 任新国[1,2] 郭光灿[1,2] 何力新[1,2] 

机构地区：[1]中国科学技术大学、中国科学院量子信息重点实验室,合肥230026 [2]中国科学技术大学、量子信息与量子科技前沿协同创新中心,合肥230026 [3]普林斯顿大学机械和航空航天工程系,美国新泽西州08544 [4]中国科学技术大学、网络信息中心、超级计算中心,合肥230026

出　　处：《物理学报》2015年第18期120-130,共11页Acta Physica Sinica

基　　金：科技部重大研究计划(批准号:2011CB921200);国家自然科学基金(批准号:11374275,11374276);中国科学院战略性先导科技专项(B类)(批准号:XDB01030100)~~

摘　　要：随着超级计算机硬件和数值算法迅速发展,使得目前利用密度泛函理论研究上千个原子体系的电子能带和结构等性质变得可行.数值原子轨道基组由于其基组较小和局域等特性,可以很好地与电子结构计算中的线性标度算法等的新算法结合,用来研究较大尺寸的物理体系.本文详细介绍了一款中国科学技术大学量子信息重点实验室自主开发的基于数值原子轨道基组的第一性原理计算软件Atomic-orbital Based Ab-initio Computation at UStc.大量的测试结果表明:该软件具有很好的准确性和较高的并行效率,可以用于包含1000个原子左右的系统的电子结构和原子结构的研究以及分子动力学模拟计算.With the rapid development of supercomputers and the advances of numerical algorithms,nowadays it is possible to study the electronic,structural and dynamical properties of complicated physical systems containing thousands of atoms using density functional theory（DFT）.The numerical atomic orbitals are ideal basis sets for large-scale DFT calculations in terms of their small base size and localized characteristic,and can be mostly easily combined with linear scaling methods.Here we introduce a first-principles simulation package ＂Atomic-orbital Based Ab-initio Computation at UStc（ABACUS）＂,developed at the Key Laboratory of Quantum Information,University of Science and Technology of China.This package provides a useful tool to study the electronic,structural and molecular dynamic properties of systems containing up to 1000 atoms.In this paper,we introduce briefly the main algorithms used in the package,including construction of the atomic orbital bases,construction of the Kohn-Sham Hamiltonian in the atomic basis sets,and some details of solving Kohn-Sham equations,including charge mixing,charge extrapolation,smearing etc.We then give some examples calculated using ABACUS：1） the energy orders of B20 clusters;2） the structure of bulk Ti with vacancies;3） the density of states of a model protein;4） the structure of a piece of DNA containing 12 base pairs,788 atoms.All results show that the results obtained by ABACUS are in good agreement with either experimental results or results calculated using plane wave basis.

关 键 词：第一性原理 数值原子轨道 计算软件 

分 类 号：O562[理学—原子与分子物理] TP319[理学—物理]