共 45 条
On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization
被引:112
作者:

Jacobsen, T. L.
论文数: 0 引用数: 0
h-index: 0
机构: Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

Jorgensen, M. S.
论文数: 0 引用数: 0
h-index: 0
机构: Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

Hammer, B.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark
机构:
[1] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark
关键词:
LOWEST-ENERGY STRUCTURES;
EVOLUTIONARY ALGORITHMS;
GEOMETRY OPTIMIZATION;
GENETIC ALGORITHMS;
GLOBAL MINIMUM;
SURFACE;
CLUSTERS;
SEARCH;
D O I:
10.1103/PhysRevLett.120.026102
中图分类号:
O4 [物理学];
学科分类号:
0702 ;
摘要:
Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2(110)-(4x1) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.
引用
收藏
页数:5
相关论文
共 45 条
[1]
Search for the Lin0/+1/-1 (n=5-7) lowest-energy structures using the ab initio Gradient Embedded Genetic Algorithm (GEGA).: Elucidation of the chemical bonding in the lithium clusters
[J].
Alexandrova, AN
;
Boldyrev, AI
.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION,
2005, 1 (04)
:566-580

Alexandrova, AN
论文数: 0 引用数: 0
h-index: 0
机构:
Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

Boldyrev, AI
论文数: 0 引用数: 0
h-index: 0
机构:
Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA
[2]
The SnO2(110)(4 x 1) structure determined by LEED intensity analysis
[J].
Atrei, A
;
Zanazzi, E
;
Bardi, U
;
Rovida, G
.
SURFACE SCIENCE,
2001, 475 (1-3)
:L223-L228

Atrei, A
论文数: 0 引用数: 0
h-index: 0
机构: Univ Siena, Dipartimento Sci & Tecnol Chim & Biosistemi, I-53100 Siena, Italy

Zanazzi, E
论文数: 0 引用数: 0
h-index: 0
机构: Univ Siena, Dipartimento Sci & Tecnol Chim & Biosistemi, I-53100 Siena, Italy

Bardi, U
论文数: 0 引用数: 0
h-index: 0
机构: Univ Siena, Dipartimento Sci & Tecnol Chim & Biosistemi, I-53100 Siena, Italy

Rovida, G
论文数: 0 引用数: 0
h-index: 0
机构: Univ Siena, Dipartimento Sci & Tecnol Chim & Biosistemi, I-53100 Siena, Italy
[3]
On representing chemical environments
[J].
Bartok, Albert P.
;
Kondor, Risi
;
Csanyi, Gabor
.
PHYSICAL REVIEW B,
2013, 87 (18)

Bartok, Albert P.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

论文数: 引用数:
h-index:
机构:

Csanyi, Gabor
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England
[4]
Surface morphologies of SnO2(110)
[J].
Batzill, M
;
Katsiev, K
;
Diebold, U
.
SURFACE SCIENCE,
2003, 529 (03)
:295-311

Batzill, M
论文数: 0 引用数: 0
h-index: 0
机构:
Tulane Univ, Dept Phys, New Orleans, LA 70118 USA Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

Katsiev, K
论文数: 0 引用数: 0
h-index: 0
机构:
Tulane Univ, Dept Phys, New Orleans, LA 70118 USA Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

Diebold, U
论文数: 0 引用数: 0
h-index: 0
机构:
Tulane Univ, Dept Phys, New Orleans, LA 70118 USA Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[5]
Packing Defects into Ordered Structures: Strands on TiO2
[J].
Bechstein, R.
;
Kristoffersen, H. H.
;
Vilhelmsen, L. B.
;
Rieboldt, F.
;
Stausholm-Moller, J.
;
Wendt, S.
;
Hammer, B.
;
Besenbacher, F.
.
PHYSICAL REVIEW LETTERS,
2012, 108 (23)

Bechstein, R.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Kristoffersen, H. H.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Vilhelmsen, L. B.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Rieboldt, F.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Stausholm-Moller, J.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Wendt, S.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Hammer, B.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark

Besenbacher, F.
论文数: 0 引用数: 0
h-index: 0
机构:
Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark Aarhus Univ, Dept Phys & Astron, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark
[6]
Generalized neural-network representation of high-dimensional potential-energy surfaces
[J].
Behler, Joerg
;
Parrinello, Michele
.
PHYSICAL REVIEW LETTERS,
2007, 98 (14)

Behler, Joerg
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

Parrinello, Michele
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland
[7]
Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx
[J].
Bhattacharya, Saswata
;
Levchenko, Sergey V.
;
Ghiringhelli, Luca M.
;
Scheffler, Matthias
.
PHYSICAL REVIEW LETTERS,
2013, 111 (13)

Bhattacharya, Saswata
论文数: 0 引用数: 0
h-index: 0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

Levchenko, Sergey V.
论文数: 0 引用数: 0
h-index: 0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

Ghiringhelli, Luca M.
论文数: 0 引用数: 0
h-index: 0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

Scheffler, Matthias
论文数: 0 引用数: 0
h-index: 0
机构:
Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany
[8]
Adaptive machine learning framework to accelerate ab initio molecular dynamics
[J].
Botu, Venkatesh
;
Ramprasad, Rampi
.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
2015, 115 (16)
:1074-1083

Botu, Venkatesh
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Connecticut, Chem & Biomol Engn, Storrs, CT 06269 USA Univ Connecticut, Chem & Biomol Engn, Storrs, CT 06269 USA

Ramprasad, Rampi
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Connecticut, Mat Sci & Engn, Storrs, CT 06269 USA Univ Connecticut, Chem & Biomol Engn, Storrs, CT 06269 USA
[9]
Global minimum structure searches via particle swarm optimization
[J].
Call, Seth T.
;
Zubarev, Dmitry Yu.
;
Boldyrev, Alexander I.
.
JOURNAL OF COMPUTATIONAL CHEMISTRY,
2007, 28 (07)
:1177-1186

Call, Seth T.
论文数: 0 引用数: 0
h-index: 0
机构: Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

Zubarev, Dmitry Yu.
论文数: 0 引用数: 0
h-index: 0
机构: Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

Boldyrev, Alexander I.
论文数: 0 引用数: 0
h-index: 0
机构:
Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA
[10]
MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM
[J].
DEAVEN, DM
;
HO, KM
.
PHYSICAL REVIEW LETTERS,
1995, 75 (02)
:288-291

DEAVEN, DM
论文数: 0 引用数: 0
h-index: 0
机构: Physics Department, Ames Laboratory U.S. DOE, Ames

HO, KM
论文数: 0 引用数: 0
h-index: 0
机构: Physics Department, Ames Laboratory U.S. DOE, Ames