A quantum Monte Carlo study of the molybdenum dimer (Mo2)

Kulahlioglu, Adem Halil; Mitas, Lubos

doi:10.1016/j.comptc.2019.112642

A quantum Monte Carlo study of the molybdenum dimer (Mo₂)

Journal Article · Mon Nov 11 00:00:00 EST 2019 · Computational and Theoretical Chemistry

DOI:https://doi.org/10.1016/j.comptc.2019.112642· OSTI ID:1802326

Kulahlioglu, Adem Halil ^[1]; Mitas, Lubos ^[2]

Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of); OSTI
North Carolina State University, Raleigh, NC (United States)

In this report we have studied the molybdenum dimer (Mo₂) system. The binding energy was calculated by means of the fixed-node DMC (FN-DMC) method. The Slater part of the trial wave function was constructed by the Selected-CI method by using the orbitals generated by the KS-DFT method with a hybrid meta-GGA exchange and correlation functional, TPSSh. We also carried out CCSD(T) calculations which were subsequently extrapolated to the complete basis set (CBS) limit. The results are presented.

View Accepted Manuscript (DOE)

Research Organization:: North Carolina State University, Raleigh, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0012314

OSTI ID:: 1802326

Journal Information:: Computational and Theoretical Chemistry, Journal Name: Computational and Theoretical Chemistry Journal Issue: C Vol. 1170; ISSN 2210-271X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Coupled-cluster
Mo2
The fixed-node approximation
complete basis set limit
molybdenum
quantum Monte Carlo

A quantum Monte Carlo study of the molybdenum dimer (Mo2)

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A quantum Monte Carlo study of the molybdenum dimer (Mo₂)