Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions

Bulletin of the Korean chemical society

H. Bernhard Schlegel¹ 

关键词: Ab initio molecular dynamics;    Direct classical trajectory calculations;    Born-Oppenheimer dynamics;    Extended Lagrangian dynamics;    ADMP;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly�? using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

【 授权许可】

Unknown