An adaptive interpolation scheme for molecular potential energy surfaces
نویسندگان
چکیده
منابع مشابه
Molecular Potential Energy Surfaces by Interpolation
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...
متن کاملMolecular potential energy surfaces constructed from interpolation of systematic fragment surfaces.
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has previously been presented. Here it is shown that this approach provides a feasible, systematic method for constructing a global molecular potential energy surface (PES) for reactions of a moderate-sized molecule from the corresponding surfaces for small molecular fragm...
متن کاملAdvanced 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 کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4961148