Published September 2000
| Version v1
Conference paper
All-electron mixed basis approach suitable for ab initio molecular dynamics in strong atomic collisions
Creators
- 1. Yokohama National Univ., Faculty of Engineering, Department of Physics, Yokohama, Kanagawa (Japan)
- 2. Tohoku Univ., Sendai (Japan). Inst. for Materials Research
Description
The all-electron mixed basis approach presented here is applicable to ab initio molecular dynamics simulations and suitable for describing strong atomic collisions. A collision between a neon atom and a methane molecule is tested and compared successfully with a recent experiment and an empirical theory based on the Moliere potential. (author)
Additional details
Publishing Information
- Publisher
- Atomic Energy Society of Japan
- Imprint Place
- Tokyo (Japan)
- ISBN
- 4-9900652-0-4
- Imprint Title
- SNA 2000. The fourth international conference on supercomputing in nuclear applications
- Imprint Pagination
- 10 p.
Conference
- Title
- 4th International Conference on Supercomputing in Nuclear Applications
- Acronym
- SNA 2000
- Dates
- 4-7 Sep 2000
- Place
- Tokyo (Japan)
INIS
- Country of Publication
- Japan
- Country of Input or Organization
- Japan
- INIS RN
- 33011830
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ATOM-MOLECULE COLLISIONS; DIFFERENTIAL CROSS SECTIONS; ELECTRON DENSITY; FULLERENES; MATRIX ELEMENTS; METHANE; MOLECULAR DYNAMICS METHOD; MOLIERE THEORY; NEON; WAVE FUNCTIONS
- Descriptors DEC
- ALKANES; ATOM COLLISIONS; CALCULATION METHODS; CARBON; COLLISIONS; CROSS SECTIONS; ELEMENTS; FLUIDS; FUNCTIONS; GASES; HYDROCARBONS; MOLECULE COLLISIONS; NONMETALS; ORGANIC COMPOUNDS; RARE GASES
Optional Information
- Notes
- Program code MS/BS-2-G3, Data in PDF format No. MS110; 11 refs., 2 figs.