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|Title:||Quantum monte Carlo calculated potential energy curve for the helium dimer|
|Citation:||Wu, X., Hu, X., Dai, Y., Du, C., Chu, S., Hu, L., Deng, J., Feng, Y. (2010-05-28). Quantum monte Carlo calculated potential energy curve for the helium dimer. Journal of Chemical Physics 132 (20) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.3432250|
|Abstract:||We report on the results of both the diffusion quantum Monte Carlo (DMC) and reptation quantum Monte Carlo (RMC) methods on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the helium dimer. An improved stochastic reconfiguration technique is employed to optimize the many-body wave function, which is the starting point for highly accurate simulations based on the DMC and RMC methods. We find that the results of these methods are in excellent agreement with the best theoretical results at short range, especially the recently developed RMC method, yield particularly accurate results with reduced statistical error, which gives very excellent agreement across the whole potential curve. For the equilibrium internuclear distance of 5.6 bohrs, the calculated total energy with RMC method is -5.807 483 599±0.000 000 016 hartree and the corresponding well depth is -11.003±0.005 K. © 2010 American Institute of Physics.|
|Source Title:||Journal of Chemical Physics|
|Appears in Collections:||Staff Publications|
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