| Автор | J A Anta |
| Автор | P A Madden |
| Дата выпуска | 1999-08-16 |
| dc.description | An application of the orbital-free ab initio molecular dynamics (OF-AIMD) method to liquid lithium at 470 K and 725 K is presented. The results are compared with data from scattering experiments - x-ray and neutron diffraction results for the static structure factor and inelastic x-ray measurements of the dynamic structure factor. These comparisons reveal a strong sensitivity of the calculated quantities at low scattering vector to the form of the pseudopotential for Li, and lead to an improvement of the previously suggested method for pseudopotential generation for OF-AIMD. By combining x-ray and neutron diffraction data the ion-electron structure factor may be extracted. OF-AIMD results for this quantity are compared with experiment. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Structure and dynamics of liquid lithium: comparison of ab initio molecular dynamics predictions with scattering experiments |
| Тип | paper |
| DOI | 10.1088/0953-8984/11/32/302 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 11 |
| Первая страница | 6099 |
| Последняя страница | 6111 |
| Аффилиация | J A Anta; Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, UK |
| Аффилиация | P A Madden; Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, UK |
| Выпуск | 32 |
