Describing metal surfaces and nanostructures with orbital-free density functional theory

Gregory S. Ho; Chen Huang; Emily A. Carter

doi:10.1016/j.cossms.2008.06.005

Describing metal surfaces and nanostructures with orbital-free density functional theory

Gregory S. Ho, Chen Huang, Emily A. Carter

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

27 Scopus citations

Abstract

Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.

Original language	English (US)
Pages (from-to)	57-61
Number of pages	5
Journal	Current Opinion in Solid State and Materials Science
Volume	11
Issue number	5-6
DOIs	https://doi.org/10.1016/j.cossms.2008.06.005
State	Published - Oct 2007

All Science Journal Classification (ASJC) codes

General Materials Science

Keywords

Kinetic energy density functionals
Local pseudopotentials
Main group metals
Orbital-free density functional theory

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10.1016/j.cossms.2008.06.005

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@article{e5ecedacb7fb4ce39a40a52b3ccfe36e,

title = "Describing metal surfaces and nanostructures with orbital-free density functional theory",

abstract = "Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.",

keywords = "Kinetic energy density functionals, Local pseudopotentials, Main group metals, Orbital-free density functional theory",

author = "Ho, \{Gregory S.\} and Chen Huang and Carter, \{Emily A.\}",

note = "Funding Information: The authors are grateful to Dr. Robin Hayes, Vincent Lign{\`e}res, and Linda Hung, who have contributed greatly to the PROFESS code [*5] used to perform the surface calculations reported here. This work was supported by the Department of Energy and the National Science Foundation. ",

year = "2007",

month = oct,

doi = "10.1016/j.cossms.2008.06.005",

language = "English (US)",

volume = "11",

pages = "57--61",

journal = "Current Opinion in Solid State and Materials Science",

issn = "1359-0286",

publisher = "Elsevier Ltd",

number = "5-6",

}

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T1 - Describing metal surfaces and nanostructures with orbital-free density functional theory

AU - Ho, Gregory S.

AU - Huang, Chen

AU - Carter, Emily A.

N1 - Funding Information: The authors are grateful to Dr. Robin Hayes, Vincent Lignères, and Linda Hung, who have contributed greatly to the PROFESS code [*5] used to perform the surface calculations reported here. This work was supported by the Department of Energy and the National Science Foundation.

PY - 2007/10

Y1 - 2007/10

N2 - Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.

AB - Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.

KW - Kinetic energy density functionals

KW - Local pseudopotentials

KW - Main group metals

KW - Orbital-free density functional theory

UR - https://www.scopus.com/pages/publications/50349090160

UR - https://www.scopus.com/inward/citedby.url?scp=50349090160&partnerID=8YFLogxK

U2 - 10.1016/j.cossms.2008.06.005

DO - 10.1016/j.cossms.2008.06.005

M3 - Article

AN - SCOPUS:50349090160

SN - 1359-0286

VL - 11

SP - 57

EP - 61

JO - Current Opinion in Solid State and Materials Science

JF - Current Opinion in Solid State and Materials Science

IS - 5-6

ER -

Describing metal surfaces and nanostructures with orbital-free density functional theory

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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