Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

doi:10.1063/1.4954245

Title: Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer

Journal Article · Mon Jun 27 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4954245· OSTI ID:1467572

^[1]; Zhang, Shiwei ^[2]; Krakauer, Henry ^[2]

College of William and Mary, Williamsburg, VA (United States); Old Dominion Univ., Norfolk, VA (United States)
College of William and Mary, Williamsburg, VA (United States)

Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr₂ molecule is an outstanding example, which we previously treated with highly accurate auxiliary-field quantum Monte Carlo (AFQMC) calculations. Somewhat surprisingly, computational description of the isoelectronic Mo₂ dimer has also, to date, been scattered and less than satisfactory. We present high-level theoretical benchmarks of the Mo₂ singlet ground state (X¹Σ⁺_g) and first triplet excited state (a³Σ⁺_u), using the phaseless AFQMC calculations. Extrapolation to the complete basis set limit is performed. Furthermore, excellent agreement with experimental spectroscopic constants is obtained. We also present a comparison of the correlation effects in Cr₂ and Mo₂.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC, Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; FG02-09ER16046; FG02-11ER16257

OSTI ID:: 1467572

Alternate ID(s):: OSTI ID: 1259372

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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References (23)

New Relativistic ANO Basis Sets for Transition Metal Atoms Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke The Journal of Physical Chemistry A, Vol. 109, Issue 29 https://doi.org/10.1021/jp0581126	journal	July 2005
Correlation effects in the ground state of trapped atomic Bose gases Purwanto, Wirawan; Zhang, Shiwei Physical Review A, Vol. 72, Issue 5 https://doi.org/10.1103/PhysRevA.72.053610	journal	November 2005
Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene Virgus, Yudistira; Purwanto, Wirawan; Krakauer, Henry Physical Review Letters, Vol. 113, Issue 17 https://doi.org/10.1103/PhysRevLett.113.175502	journal	October 2014
Ground states of the Mo2, W2, and CrMo molecules: A second and third order multireference perturbation theory study Angeli, Celestino; Cavallini, Alex; Cimiraglia, Renzo The Journal of Chemical Physics, Vol. 127, Issue 7 https://doi.org/10.1063/1.2768529	journal	August 2007
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis Al-Saidi, W. A.; Zhang, Shiwei; Krakauer, Henry The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2200885	journal	June 2006
Assessing weak hydrogen binding on Ca ⁺ centers: An accurate many-body study with large basis sets Purwanto, Wirawan; Krakauer, Henry; Virgus, Yudistira The Journal of Chemical Physics, Vol. 135, Issue 16 https://doi.org/10.1063/1.3654002	journal	October 2011
Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry The Journal of Chemical Physics, Vol. 130, Issue 9 https://doi.org/10.1063/1.3077920	journal	March 2009
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians Ma, Fengjie; Purwanto, Wirawan; Zhang, Shiwei Physical Review Letters, Vol. 114, Issue 22 https://doi.org/10.1103/PhysRevLett.114.226401	journal	June 2015
Quantum Monte Carlo method for the ground state of many-boson systems Purwanto, Wirawan; Zhang, Shiwei Physical Review E, Vol. 70, Issue 5 https://doi.org/10.1103/PhysRevE.70.056702	journal	November 2004
Symmetry-projected wave functions in quantum Monte Carlo calculations Shi, Hao; Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R. Physical Review B, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevB.89.125129	journal	March 2014
Constrained path Monte Carlo method for fermion ground states Zhang, Shiwei; Carlson, J.; Gubernatis, J. E. Physical Review B, Vol. 55, Issue 12 https://doi.org/10.1103/PhysRevB.55.7464	journal	March 1997
A theoretical study of the binding and electronic spectrum of the Mo2 molecule Borin, Antonio Carlos; Gobbo, João Paulo; Roos, Björn O. Chemical Physics, Vol. 343, Issue 2-3 https://doi.org/10.1016/j.chemphys.2007.05.028	journal	January 2008
Symmetry in auxiliary-field quantum Monte Carlo calculations Shi, Hao; Zhang, Shiwei Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125132	journal	September 2013
Photoionization spectroscopy of dichromium and dimolybdenum: Ionization potentials and bond energies Simard, Benoit; Lebeault-Dorget, Marie-Ange; Marijnissen, Adrian The Journal of Chemical Physics, Vol. 108, Issue 23 https://doi.org/10.1063/1.476442	journal	June 1998
An auxiliary-field quantum Monte Carlo study of the chromium dimer Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4906829	journal	February 2015
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer Kurashige, Yuki; Yanai, Takeshi The Journal of Chemical Physics, Vol. 135, Issue 9 https://doi.org/10.1063/1.3629454	journal	September 2011
Spectroscopic constants and potential energy curves of electronic states of Mo2 Balasubramanian, K.; Zhu, X. The Journal of Chemical Physics, Vol. 117, Issue 10 https://doi.org/10.1063/1.1497641	journal	September 2002
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul The Journal of Chemical Physics, Vol. 117, Issue 20 https://doi.org/10.1063/1.1515317	journal	November 2002
On the dimers of the VIB group: a new NIR electronic state of Mo2 Kraus, D.; Lorenz, M.; E. Bondybey, V. PhysChemComm, Vol. 4, Issue 10 https://doi.org/10.1039/b104063b	journal	January 2001
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
SplitGAS Method for Strong Correlation and the Challenging Case of Cr ₂ Li Manni, Giovanni; Ma, Dongxia; Aquilante, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400046n	journal	July 2013
Supersonic metal cluster beams of refractory metals: Spectral investigations of ultracold Mo ₂ Hopkins, J. B.; Langridge‐Smith, P. R. R.; Morse, M. D. The Journal of Chemical Physics, Vol. 78, Issue 4 https://doi.org/10.1063/1.444961	journal	February 1983
On the electronic spectrum of the Mo2 molecule observed after flash photolysis of Mo(CO)6 Efremov, Yu. M.; Samoilova, A. N.; Kozhukhovsky, V. B. Journal of Molecular Spectroscopy, Vol. 73, Issue 3 https://doi.org/10.1016/0022-2852(78)90109-1	journal	December 1978

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Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method Motta, Mario; Zhang, Shiwei Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 5 https://doi.org/10.1002/wcms.1364	journal	May 2018
Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo Motta, Mario; Zhang, Shiwei The Journal of Chemical Physics, Vol. 148, Issue 18 https://doi.org/10.1063/1.5029508	journal	May 2018
Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 149, Issue 24 https://doi.org/10.1063/1.5052667	journal	December 2018
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1808.06743	text	January 2018
Accurate computations of Rashba spin-orbit coupling in interacting systems: From the Fermi gas to real materials Rosenberg, Peter; Shi, Hao; Zhang, Shiwei Journal of Physics and Chemistry of Solids, Vol. 128 https://doi.org/10.1016/j.jpcs.2017.12.026	journal	May 2019
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules Shee, James; Rudshteyn, Benjamin; Arthur, Evan J. arXiv https://doi.org/10.48550/arxiv.1901.09464	text	January 2019

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