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“…This new algorithm may be considered a form of rare event sampling for the nonadiabatic processes. Although rare event sampling has been widely studied, and many algorithms are available, [55][56][57][58][59][60][61][62][63] essentially all previous work has been based on transition state concepts where the sampling occurs at a reasonably well-localized dynamical bottleneck, whereas the present algorithm can treat rare and delocalized nonadiabatic events that may occur at any point along a trajectory.…”

confidence: 99%

“…This new algorithm may be considered a form of rare event sampling for the nonadiabatic processes. Although rare event sampling has been widely studied, and many algorithms are available, [55][56][57][58][59][60][61][62][63] essentially all previous work has been based on transition state concepts where the sampling occurs at a reasonably well-localized dynamical bottleneck, whereas the present algorithm can treat rare and delocalized nonadiabatic events that may occur at any point along a trajectory.…”

confidence: 99%

“…< exp(-0U2)/r >, . ... [89,90,91] has proposed a systematic scheme to compute the weight function ir that is needed if umbrella sampling is used to compute the properties of a system over a wide range of densities and temperatures. This problem was already considered in 1967 by McDonald and Singer [92,93,94] who developed a pre-cursor of the umbrella-sampling scheme.…”

confidence: 99%

“…89 it is straightforward to transform to an ensemble where the polymer chemical potential (i.e. the osmotic pressure) is kept drNe-Uhse) ezilt(rN) (90) In the last line of eq. 90, we have introduced the polymer fugacity z exp(auch), where lid, denotes the chemical potential of the chain molecules.…”

confidence: 99%

“…Arguably, the most persistent of these is the question of how to handle long-range electrostatic (Coulomb and dipole–dipole) interactions in a simulation. 3 − 5 The basic problem is that the integral

diverges for all finite values of the cutoff radius r cut as long as the intermolecular potential v ( r ) does not decay faster than r –3 . Thus, applying a simple (spherical or cubic) cutoff to the electrostatic potentials may often lead to serious artifacts in the structure and thermodynamics of the system under study.…”

confidence: 99%

“…Molecular dynamics (MD) and Monte Carlo (MC) simulations have grown to become a central tool in physics, chemistry, and biology over the past three decades. , However, in spite of the huge advancement of both algorithms and hardware, there are still some unresolved methodological issues. Arguably, the most persistent of these is the question of how to handle long-range electrostatic (Coulomb and dipole–dipole) interactions in a simulation. − The basic problem is that the integral diverges for all finite values of the cutoff radius r cut as long as the intermolecular potential v ( r ) does not decay faster than r –3 . Thus, applying a simple (spherical or cubic) cutoff to the electrostatic potentials may often lead to serious artifacts in the structure and thermodynamics of the system under study.…”

confidence: 99%