Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

Literature Information

Publication Date 2019-03-07
DOI 10.1039/C8CP05771K
Impact Factor 3.676
Authors

Mário R. G. Marques, Jakob Wolff, Conrad Steigemann, Miguel A. L. Marques


View Original

Abstract

We present a practical procedure to obtain reliable and unbiased neural network based force fields for solids. Training and test sets are efficiently generated from global structural prediction runs, at the same time assuring the structural variety and importance of sampling the relevant regions of phase space. The neural networks are trained to yield not only good formation energies, but also accurate forces and stresses, which are the quantities of interest for molecular dynamics simulations. Finally, we construct, as an example, several force fields for both semiconducting and metallic elements, and prove their accuracy for a variety of structural and dynamical properties. These are then used to study the melting of bulk copper and gold.

Related Literature

A BODIPY boronium cation for the sensing of fluoride ions‡

Todd W. Hudnall, François P. Gabbaï

2008-08-19 Communication

DOI: 10.1039/B808740G

Sulfate anion-templated assembly of a [2]catenane

Buqing Huang, Sergio M. Santos, Vitor Felix, Paul D. Beer

2008-07-22 Communication

DOI: 10.1039/B808094A

Biocompatible bacteria@Au composites for application in the photothermal destruction of cancer cells

Wen-Shuo Kuo, Ching-Ming Wu, Zih-Syuan Yang, Szu-Yu Chen, Cheng-Ying Chen, Chih-Chia Huang, Wei-Ming Li, Chi-Kuang Sun, Chen-Sheng Yeh

2008-08-20 Communication

DOI: 10.1039/B808871C

Homogeneous photochemical oxidationvia singlet O2 in supercritical CO2

Richard A. Bourne, Xue Han, Adrian O. Chapman, Nicholas J. Arrowsmith, Hajime Kawanami, Martyn Poliakoff, Michael W. George

2008-08-05 Communication

DOI: 10.1039/B806063K

Trapping Pd(0) in nanoparticle-assembled microcapsules: an efficient and reusable catalyst

Arlin Jose Amali, Rohit Kumar Rana

2008-07-15 Communication

DOI: 10.1039/B807736C

Enhancement of the electrocatalytic activity of gold nanoparticlesvia NaBH4 treatment

Jagotamoy Das, Srikanta Patra, Haesik Yang

2008-07-29 Communication

DOI: 10.1039/B806984K

Silica-supported catalysts for ring-closing metathesis: effects of linker group and microenvironment on recyclability

Jaehong Lim, Su Seong Lee, Jackie Y. Ying

2008-07-17 Communication

DOI: 10.1039/B803663B

Hydroxylamine as an oxygen nucleophile. Chemical evidence from its reaction with a phosphate triester

Anthony J. Kirby, Bruno S. Souza, Michelle Medeiros, Jacks P. Priebe, Alex M. Manfredi, Faruk Nome

2008-08-13 Communication

DOI: 10.1039/B810408E

You might also like

Compound Q&A

What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?

When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...

79206-94-34-(2-Furylmethyl)thi...
Compound Q&A

What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?

When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...

71320-77-94-Chloro-N-[2-(4-mor...
Compound Q&A

How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?

Waste containing this compound (CAS: 62921-74-8) should be handled according to ...

62921-74-82-[2-(2-Methoxyethox...
Compound Q&A

How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?

Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...

40056-18-6(S)-Methyl 2-amino-3...
166882-70-85-({4-[(2S,4R)-4-Hyd...
Compound Q&A

Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?

There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...

7312-27-8(2E)-3-(3,4-Dichloro...
Compound Q&A

How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?

Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...

925437-84-9Ethyl 6-(2-nitrophen...
Compound Q&A

How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?

Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...

18453-07-12-(1,3-Thiazol-2-yl)...
Compound Q&A

How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?

Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...

103440-54-6Methyl 5-iodo-2-meth...
Compound Q&A

How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?

5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...

1427399-34-55-Chloro[1,2,4]triaz...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.