Algorithm for Realistic Modeling of Graphitic Systems
An algorithm for molecular dynamics simulations of graphitic systems using realistic semiempirical interaction potentials of carbon atoms taking into account both short-range and long-range contributions is proposed. Results of the use of the algorithm for a graphite sample are presented. The scalab...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2011-01-01
|
| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2011/2/articles/jnep_2011_V3_N2_36-47.pdf |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849308929981415424 |
|---|---|
| author | A.V. Khomenko N.V. Prodanov |
| author_facet | A.V. Khomenko N.V. Prodanov |
| author_sort | A.V. Khomenko |
| collection | DOAJ |
| description | An algorithm for molecular dynamics simulations of graphitic systems using realistic semiempirical interaction potentials of carbon atoms taking into account both short-range and long-range contributions is proposed. Results of the use of the algorithm for a graphite sample are presented. The scalability of the algorithm depending on the system size and the number of processor cores involved in the calculations is analyzed. |
| format | Article |
| id | doaj-art-0b900b0f453f4fd29a58ffbdc88ff821 |
| institution | Kabale University |
| issn | 2077-6772 |
| language | English |
| publishDate | 2011-01-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-0b900b0f453f4fd29a58ffbdc88ff8212025-08-20T03:54:16ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722011-01-0132Algorithm for Realistic Modeling of Graphitic SystemsA.V. KhomenkoN.V. ProdanovAn algorithm for molecular dynamics simulations of graphitic systems using realistic semiempirical interaction potentials of carbon atoms taking into account both short-range and long-range contributions is proposed. Results of the use of the algorithm for a graphite sample are presented. The scalability of the algorithm depending on the system size and the number of processor cores involved in the calculations is analyzed.http://jnep.sumdu.edu.ua/download/numbers/2011/2/articles/jnep_2011_V3_N2_36-47.pdfMolecular DynamicsGraphiteCovalent BondsDispersion InteractionParallel Computing |
| spellingShingle | A.V. Khomenko N.V. Prodanov Algorithm for Realistic Modeling of Graphitic Systems Журнал нано- та електронної фізики Molecular Dynamics Graphite Covalent Bonds Dispersion Interaction Parallel Computing |
| title | Algorithm for Realistic Modeling of Graphitic Systems |
| title_full | Algorithm for Realistic Modeling of Graphitic Systems |
| title_fullStr | Algorithm for Realistic Modeling of Graphitic Systems |
| title_full_unstemmed | Algorithm for Realistic Modeling of Graphitic Systems |
| title_short | Algorithm for Realistic Modeling of Graphitic Systems |
| title_sort | algorithm for realistic modeling of graphitic systems |
| topic | Molecular Dynamics Graphite Covalent Bonds Dispersion Interaction Parallel Computing |
| url | http://jnep.sumdu.edu.ua/download/numbers/2011/2/articles/jnep_2011_V3_N2_36-47.pdf |
| work_keys_str_mv | AT avkhomenko algorithmforrealisticmodelingofgraphiticsystems AT nvprodanov algorithmforrealisticmodelingofgraphiticsystems |