Quantum simulation of weakly bound complexes using direct ab initio energy points

✍ Scribed by Jonathon K. Gregory; David C. Clary

• Book ID: 103032009
• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 422 KB
• Volume: 237
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00283-a

✦ Synopsis

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.