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Ohtsuka Y, Ten-No S. A study of potential energy curves from the model space quantum Monte Carlo method. J Chem Phys. 2015;143(21):214107doi: 10.1063/1.4936412.
Ohtsuka, Y., & Ten-No, S. (2015). A study of potential energy curves from the model space quantum Monte Carlo method. The Journal of chemical physics, 143(21), 214107. https://doi.org/10.1063/1.4936412
Ohtsuka, Yuhki, and Ten-No, Seiichiro. "A study of potential energy curves from the model space quantum Monte Carlo method." The Journal of chemical physics vol. 143,21 (2015): 214107. doi: https://doi.org/10.1063/1.4936412
Ohtsuka Y, Ten-No S. A study of potential energy curves from the model space quantum Monte Carlo method. J Chem Phys. 2015 Dec 07;143(21):214107. doi: 10.1063/1.4936412. PMID: 26646869.
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J Chem Phys. 2015 Dec 07;143(21):214107. doi: 10.1063/1.4936412.

A study of potential energy curves from the model space quantum Monte Carlo method.

The Journal of chemical physics

Yuhki Ohtsuka, Seiichiro Ten-No

Affiliations

  1. Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501, Japan.

PMID: 26646869 DOI: 10.1063/1.4936412

Abstract

We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C2, N2, and O2 to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.

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