Quantum Monte Carlo calculated potential energy curve for the helium dimer
نویسندگان
چکیده
منابع مشابه
Quantum Monte Carlo Study of the Protonated Water Dimer.
We report an extensive theoretical study of the protonated water dimer H5O2(+) (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for proton transfer (PT), and a correct description of its properties is essential in order to understand the PT mechanism in more complex aqueous systems. O...
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Jaron T. Krogel,1 Min Yu,2 Jeongnim Kim,3 and David M. Ceperley1 1Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA 2Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 3Materials Science and Technology Division and Computational Chemistry and Materials Division, Oak Ridge National Laboratory, Oak Ridge, Tennesse...
متن کاملComment on "An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential" [J. Chem. Phys. 115, 4546 (2001)].
In 1993 we reported ‘‘exact’’ quantum Monte Carlo ~QMC! calculations of potential energies for the interaction of two helium atoms. For the equilibrium internuclear distance of 5.6 bohr, the calculated interaction energy was 211.01 K with an uncertainty of 60.10 K ~1s!. By 2001 competing methods had achieved similar accuracies in the interaction energies and we repeated our calculations with fa...
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I discuss the general scheme and background for Monte Carlo random walks. This is then applied this to the specific case of sampling the “roaming region” of the formaldehyde (H2CO) potential energy surface.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3432250