The AFLOW standard for high-throughput materials science calculations

被引：259

作者：

Calderon, Camilo E. ^{[1
]}

Plata, Jose J. ^{[1
]}

Toher, Cormac ^{[1
]}

Oses, Corey ^{[1
]}

Levy, Ohad ^{[1
]}

Fornari, Marco ^{[2
]}

Natan, Amir ^{[3
]}

Mehl, Michael J. ^{[4
]}

Hart, Gus ^{[5
]}

Nardelli, Marco Buongiorno ^{[6
,7
]}

Curtarolo, Stefano ^{[8
]}

机构：

[1] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[2] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48858 USA

[3] Tel Aviv Univ, Fac Engn, Dept Phys Elect, IL-69978 Tel Aviv, Israel

[4] Naval Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA

[5] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

[6] Univ N Texas, Dept Phys, Denton, TX 76203 USA

[7] Univ N Texas, Dept Chem, Denton, TX 76203 USA

[8] Duke Univ, Mat Sci Elect Engn Phys & Chem, Durham, NC 27708 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 108卷

基金：

美国国家科学基金会;

关键词：

High-throughput; Materials genomics; AFLOWLIB; VASP; GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; ULTRASOFT PSEUDOPOTENTIALS; METALS; AFLOWLIB.ORG; TRANSITION; GAS; 4F;

D O I：

10.1016/j.commatsci.2015.07.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters which must be understood by researchers, and must be reported by originators to ensure reproducibility and enable collaborative database expansion. We therefore describe standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off, exchange-correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：233 / 238

页数：6

共 61 条

[51] Mechanical and electronic properties of CeO2, ThO2, and (Ce,Th)O2 alloys
Sevik, C.
Cagin, T.
[J]. PHYSICAL REVIEW B, 2009, 80 (01):
[52] Sources of electrical conductivity in SnO2
Singh, Abhishek Kumar
Janotti, Anderson
Scheffler, Matthias
Van de Walle, Chris G.
[J]. PHYSICAL REVIEW LETTERS, 2008, 101 (05)
[53] CORRECTED ATOMIC LIMIT IN THE LOCAL-DENSITY APPROXIMATION AND THE ELECTRONIC-STRUCTURE OF D-IMPURITIES IN RB
SOLOVYEV, IV
DEDERICHS, PH
ANISIMOV, VI
[J]. PHYSICAL REVIEW B, 1994, 50 (23): : 16861 - 16871
[54] A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
Taylor, Richard H.
Rose, Frisco
Toher, Cormac
Levy, Ohad
Yang, Kesong
Nardelli, Marco Buongiomo
Curtarolo, Stefano
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2014, 93 : 178 - 192
[55] High-throughput computational screening of thermal conductivity, Debye temperature, and Gruneisen parameter using a quasiharmonic Debye model
Toher, Cormac
Plata, Jose J.
Levy, Ohad
de Jong, Maarten
Asta, Mark
Nardelli, Marco Buongiorno
Curtarolo, Stefano
[J]. PHYSICAL REVIEW B, 2014, 90 (17)
[56] Theoretical study of high photocatalytic performance of Ag3PO4
Umezawa, Naoto
Shuxin, Ouyang
Ye, Jinhua
[J]. PHYSICAL REVIEW B, 2011, 83 (03)
[57] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM
VANDERBILT, D
[J]. PHYSICAL REVIEW B, 1990, 41 (11): : 7892 - 7895
[58] Villars P., 2003, Crystal Impact, Pauling File. Inorganic Materials Database, VBinaries
[59] High-precision finite-size scaling analysis of the quantum-critical point of S=1/2 Heisenberg antiferromagnetic bilayers -: art. no. 014431
Wang, L
Beach, KSD
Sandvik, AW
[J]. PHYSICAL REVIEW B, 2006, 73 (01)
[60] Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations
Wang, Shidong
Wang, Zhao
Setyawan, Wahyu
Mingo, Natalio
Curtarolo, Stefano
[J]. PHYSICAL REVIEW X, 2011, 1 (02): : 1 - 8

← 1 2 3 4 5 6 7 →