QUANTUM SIMULATION OF WEAKLY-BOUND COMPLEXES USING DIRECT AB-INITIO ENERGY POINTS

Journal article

We describe the use of a quantum diffusion Monte Carlo algorithm coupled directly to an ab initio program which supplies the (MP2) electronic energy for the quantum simulation. This method does not require a fit to a multidimensional potential energy surface. We demonstrate the application of this method to (HF)2 for which we have calculated the fully anharmonic zero-point energy, the ground state rotational constants, ro-vibrational wavefunctions and the tunnelling splitting. The method we describe is computationally demanding, but general, and will be particularly attractive for use on parallel computers. © 1995.

Authors: Gregory, J; Clary, D

• Publication status: Published
• Journal: CHEMICAL PHYSICS LETTERS
• Volume: 237
• Issue: 1-2
• Pages: 39-44
• Publication date: 1995-05-05
• DOI: 10.1016/0009-2614(95)00283-A
• ISSN: 0009-2614
• Language: English