An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics
نویسندگان
چکیده
منابع مشابه
An extrapolation method for the efficient calculation of molecular response properties within Born-Oppenheimer molecular dynamics.
The calculation of molecular response properties in dynamic molecular systems is a major challenge that requires sampling over many steps of, e.g., Born-Oppenheimer molecular dynamics (BO-MD) simulations. We present an extrapolation scheme to accelerate such calculations for multiple steps within BO-MD trajectories or equivalently within other sampling methods of conformational space. The extra...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2013
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c3cp50204j