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6649698 
Journal Article 
Excited state dynamic-node diffusion Monte Carlo simulations 
Beck, DR; Henkelman, G; Watts, RO; , 
2000 
SPRINGER 
DORDRECHT 
155-185 
WOS:000168052300012 
We describe a novel diffusion Monte Carlo algorithm for calculating excited state quantum wave functions and energies which requires little prior knowledge of nodal surfaces. An initial, guessed, nodal surface is refined during the simulation by balancing populations in different nodal regions. The method requires constraints on an excited system to ensure that it does not relax to a less energetic mode. So long as such constraints can be found, the method will allow complex nodal surfaces to evolve dynamically, and accurate energies of excited systems to be calculated. Results are given for a simple vibrational system, re-vibrational states of hydrogen fluoride, and excited vibrational states of the water molecule. 
Xantheas, SS; 
0-7923-6703-0 
Conference of the NATO Advanced-Study-Institute on Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters 
ELOUNDA, GREECE