Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions

Ville Havu; Volker Blum; Paula Havu; Mathias Scheffler

Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions

Ville Havu
, Volker Blum
, Paula Havu
, Mathias Scheffler

Department of Applied Physics

Research output: Contribution to journal › Article › Scientific › peer-review

554 Citations (Scopus)

Original language	English
Pages (from-to)	8367-8379
Journal	Journal of Computational Physics
Volume	228
Issue number	22
Publication status	Published - 2009
MoE publication type	A1 Journal article-refereed

Keywords

atom-centered basis functions
density functional theory
electronic structure theory
numerical integration grid
spatial partitioning

Cite this

@article{dd7cd7ccb3e9428a85570f2d1ce79ab2,

title = "Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions",

keywords = "atom-centered basis functions, density functional theory, electronic structure theory, numerical integration grid, spatial partitioning, atom-centered basis functions, density functional theory, electronic structure theory, numerical integration grid, spatial partitioning, atom-centered basis functions, density functional theory, electronic structure theory, numerical integration grid, spatial partitioning",

author = "Ville Havu and Volker Blum and Paula Havu and Mathias Scheffler",

year = "2009",

language = "English",

volume = "228",

pages = "8367--8379",

journal = "Journal of Computational Physics",

issn = "1090-2716",

publisher = "Elsevier",

number = "22",

}

TY - JOUR

T1 - Efficient O(N) Integration For All-Electron Electronic Structure Calculation Using Numeric Basis Functions

AU - Havu, Ville

AU - Blum, Volker

AU - Havu, Paula

AU - Scheffler, Mathias

PY - 2009

Y1 - 2009

KW - atom-centered basis functions

KW - density functional theory

KW - electronic structure theory

KW - numerical integration grid

KW - spatial partitioning

KW - atom-centered basis functions

KW - density functional theory

KW - electronic structure theory

KW - numerical integration grid

KW - spatial partitioning

KW - atom-centered basis functions

KW - density functional theory

KW - electronic structure theory

KW - numerical integration grid

KW - spatial partitioning

M3 - Article

SN - 1090-2716

VL - 228

SP - 8367

EP - 8379

JO - Journal of Computational Physics

JF - Journal of Computational Physics

IS - 22

ER -