Conjugate gradient filtering of instantaneous normal modes, saddles on the energy landscape, and diffusion in liquids.
Instantaneous normal modes (INM's) are calculated during a conjugate-gradient (CG) descent of the potential energy landscape, starting from an equilibrium configuration of a liquid or crystal. A small number (approximately equal to 4) of CG steps removes all the Im-omega modes in the crystal and leaves the liquid with diffusive Im-omega which accurately represent the self-diffusion constant D. Conjugate gradient filtering appears to be a promising method, applicable to any system, of obtaining diffusive modes and facilitating INM theory of D. The relation of the CG-step dependent INM quantities to the landscape and its saddles is discussed.
Chowdhary
J
J
Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
Keyes
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