Advanced Potential Energy Surfaces for Molecular Simulation
نویسندگان
چکیده
منابع مشابه
Advanced Potential Energy Surfaces for Molecular Simulation.
Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical ...
متن کاملAdvanced potential energy surfaces for condensed phase simulation.
Computational modeling at the atomistic and mesoscopic levels has undergone dramatic development in the past 10 years to meet the challenge of adequately accounting for the many-body nature of intermolecular interactions. At the heart of this challenge is the ability to identify the strengths and specific limitations of pairwise-additive interactions, to improve classical models to explicitly a...
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A moving interpolation technique which provides an accurate representation of potential energy surfaces for polyatomic molecules is presented. The method uses the ab initio energy, energy gradient, and second derivatives calculated at dynamically important configurations. The interpolant of the energy and its derivatives converges to the exact value with increasing number of data. A procedure i...
متن کاملMolecular potential energy surfaces by interpolation: strategies for faster convergence.
A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce...
متن کاملMolecular potential-energy surfaces by interpolation : Further reÐnements
We present some reÐnements of a recently developed scheme for interpolating and iteratively improving molecular potentialenergy surfaces (PES). By comparison with an analytic surface for the reaction, we show that an accurate OH ] 2 H2O] H and smooth PES may be constructed using of the order of 100È200 calculations of the energy, energy gradient and second derivatives. The reÐnements rely, in p...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2016
ISSN: 1520-6106,1520-5207
DOI: 10.1021/acs.jpcb.6b06414