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Quantum Monte Carlo technique discretization techniques

It is clear from the above that the continuum model can simulate only those aspects of the solvent which are somewhat independent from hydrophobicity, hydrophyUicity, generally the first solvation shell, and specific interactions with the solute. The physical problem is a general one namely, it relates to the validity to use quantities, correctly described and defined at the macroscopic level, in the discrete description of matter at the atomic level. For such study, one needs explicit consideration of the solvent, for example the molecules of water. This can be done either at the quantum-mechanical level, as in cluster computations. Another approach is to simulate the system at the molecular dynamics (or Monte Carlo) level these techniques allow us to consider... [Pg.285]


See other pages where Quantum Monte Carlo technique discretization techniques is mentioned: [Pg.180]    [Pg.329]    [Pg.7]    [Pg.82]    [Pg.138]    [Pg.552]   
See also in sourсe #XX -- [ Pg.51 , Pg.52 , Pg.53 ]




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