Compare Papers
Paper 1
Exploiting GPU-based Parallelism for Quantum Computer Simulation: A Survey
Sengthai Heng, Taekyung Kim, Youngsun Han
- Year
- 2020
- Journal
- IEIE Transactions on Smart Processing & Computing
- DOI
- 10.5573/ieiespc.2020.9.6.468
- arXiv
- -
No abstract.
Open paperPaper 2
CH$_4\cdot$F$^-$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
Dóra Papp, Viktor Tajti, Gustavo Avila, Edit Mátyus, Gábor Czakó
- Year
- 2022
- Journal
- arXiv preprint
- DOI
- arXiv:2209.04306
- arXiv
- 2209.04306
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality description over a broad configuration range including the methane-ion dissociation, as well as isolated methane vibrations. In particular, it improves upon the earlier [Czakó, Braams, Bowman (2008)] PES over intermediate methane-fluoride distances. Full-dimensional (12D) variational vibrational computations using the new PES and the GENIUSH-Smolyak algorithm show that tunneling splittings larger than 0.1 cm$^{-1}$ appear below the top of the interconversion barrier of the four equivalent minima of the complex.
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