A new generation of effective core potentials from correlated calculations: 3d transition metal series
Abstract
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of allelectron and ECP Hamiltonians for a subset of valence manybody states using correlated, nearlyexact calculations. We present such ECPs for the 3d transition series Sc to Zn with Necore, i.e., with semicore 3s and 3p electrons in the valence space. Besides genuine manybody accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically ≈0.010.02 eV or better. Finally, they also reproduce binding curves of hydride and oxide molecules typically within 0.020.03 eV deviations over the full nondissociation range of interatomic distances.
 Authors:

 North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
 North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics; Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States)
 Publication Date:
 Research Org.:
 Sandia National Lab. (SNLNM), Albuquerque, NM (United States); North Carolina State Univ., Raleigh, NC (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); USDOE National Nuclear Security Administration (NNSA)
 OSTI Identifier:
 1477870
 Alternate Identifier(s):
 OSTI ID: 1475478
 Report Number(s):
 SAND20185251J
Journal ID: ISSN 00219606; 663180
 Grant/Contract Number:
 NA0003525
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 149; Journal Issue: 13; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; effective core potentials; oxides; correlation energy; molecular properties; transition metals
Citation Formats
Annaberdiyev, Abdulgani, Wang, Guangming, Melton, Cody A., Chandler Bennett, M., Shulenburger, Luke, and Mitas, Lubos. A new generation of effective core potentials from correlated calculations: 3d transition metal series. United States: N. p., 2018.
Web. doi:10.1063/1.5040472.
Annaberdiyev, Abdulgani, Wang, Guangming, Melton, Cody A., Chandler Bennett, M., Shulenburger, Luke, & Mitas, Lubos. A new generation of effective core potentials from correlated calculations: 3d transition metal series. United States. doi:10.1063/1.5040472.
Annaberdiyev, Abdulgani, Wang, Guangming, Melton, Cody A., Chandler Bennett, M., Shulenburger, Luke, and Mitas, Lubos. Wed .
"A new generation of effective core potentials from correlated calculations: 3d transition metal series". United States. doi:10.1063/1.5040472. https://www.osti.gov/servlets/purl/1477870.
@article{osti_1477870,
title = {A new generation of effective core potentials from correlated calculations: 3d transition metal series},
author = {Annaberdiyev, Abdulgani and Wang, Guangming and Melton, Cody A. and Chandler Bennett, M. and Shulenburger, Luke and Mitas, Lubos},
abstractNote = {Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of allelectron and ECP Hamiltonians for a subset of valence manybody states using correlated, nearlyexact calculations. We present such ECPs for the 3d transition series Sc to Zn with Necore, i.e., with semicore 3s and 3p electrons in the valence space. Besides genuine manybody accuracy, the operators are simple, being represented by a few gaussians per symmetry channel with resulting potentials that are bounded everywhere. The transferability is checked on selected molecular systems over a range of geometries. The ECPs show a high overall accuracy with valence spectral discrepancies typically ≈0.010.02 eV or better. Finally, they also reproduce binding curves of hydride and oxide molecules typically within 0.020.03 eV deviations over the full nondissociation range of interatomic distances.},
doi = {10.1063/1.5040472},
journal = {Journal of Chemical Physics},
number = 13,
volume = 149,
place = {United States},
year = {2018},
month = {10}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Pseudopotential methods in condensed matter applications
journal, April 1989
 Pickett, Warren E.
 Computer Physics Reports, Vol. 9, Issue 3
A new generation of effective core potentials for correlated calculations
journal, December 2017
 Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani
 The Journal of Chemical Physics, Vol. 147, Issue 22
Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
journal, May 2001
 Ovcharenko, Ivan; AspuruGuzik, Alán; Lester, William A.
 The Journal of Chemical Physics, Vol. 114, Issue 18
Improved relativistic energyconsistent pseudopotentials for 3dtransition metals
journal, September 2005
 Dolg, Michael
 Theoretical Chemistry Accounts, Vol. 114, Issue 45
Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
journal, December 1984
 Stevens, Walter J.; Basch, Harold; Krauss, Morris
 The Journal of Chemical Physics, Vol. 81, Issue 12
Shape and energy consistent pseudopotentials for correlated electron systems
journal, May 2017
 Trail, J. R.; Needs, R. J.
 The Journal of Chemical Physics, Vol. 146, Issue 20
A new generation of effective core potentials from correlated calculations: 2nd row elements
journal, September 2018
 Bennett, M. Chandler; Wang, Guangming; Annaberdiyev, Abdulgani
 The Journal of Chemical Physics, Vol. 149, Issue 10
Normconserving pseudopotentials with chemical accuracy compared to allelectron calculations
journal, March 2013
 Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi
 The Journal of Chemical Physics, Vol. 138, Issue 10
Energyconsistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007
 Burkatzki, M.; Filippi, C.; Dolg, M.
 The Journal of Chemical Physics, Vol. 126, Issue 23
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987
 Dolg, M.; Wedig, U.; Stoll, H.
 The Journal of Chemical Physics, Vol. 86, Issue 2
Relativistic Pseudopotentials: Their Development and Scope of Applications
journal, September 2011
 Dolg, Michael; Cao, Xiaoyan
 Chemical Reviews, Vol. 112, Issue 1
Symmetry and equivalence restrictions in electronic structure calculations
journal, July 1988
 Bauschlicher, Charles W.; Taylor, Peter R.
 Theoretica Chimica Acta, Vol. 74, Issue 1
Exact decoupling of the Dirac Hamiltonian. I. General theory
journal, August 2004
 Reiher, Markus; Wolf, Alexander
 The Journal of Chemical Physics, Vol. 121, Issue 5
Communication: Toward an improved control of the fixednode error in quantum Monte Carlo: The case of the water molecule
journal, April 2016
 Caffarel, Michel; Applencourt, Thomas; Giner, Emmanuel
 The Journal of Chemical Physics, Vol. 144, Issue 15
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
journal, February 2016
 Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.
 Physical Review B, Vol. 93, Issue 7
Towards an exact description of electronic wavefunctions in real solids
journal, December 2012
 Booth, George H.; Grüneis, Andreas; Kresse, Georg
 Nature, Vol. 493, Issue 7432
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar
journal, March 1985
 Fernandez Pacios, Luis; Christiansen, P. A.
 The Journal of Chemical Physics, Vol. 82, Issue 6, p. 26642671
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
journal, June 2017
 Krogel, Jaron T.; Kent, P. R. C.
 The Journal of Chemical Physics, Vol. 146, Issue 24
Energyconsistent smallcore pseudopotentials for 3dtransition metals adapted to quantum Monte Carlo calculations
journal, October 2008
 Burkatzki, M.; Filippi, Claudia; Dolg, M.
 The Journal of Chemical Physics, Vol. 129, Issue 16
Generation of pseudopotentials from correlated wave functions
journal, June 1994
 Acioli, Paulo H.; Ceperley, David M.
 The Journal of Chemical Physics, Vol. 100, Issue 11
Systematically convergent basis sets for transition metals. I. Allelectron correlation consistent basis sets for the 3d elements Sc–Zn
journal, August 2005
 Balabanov, Nikolai B.; Peterson, Kirk A.
 The Journal of Chemical Physics, Vol. 123, Issue 6
Separable dualspace Gaussian pseudopotentials
journal, July 1996
 Goedecker, S.; Teter, M.; Hutter, J.
 Physical Review B, Vol. 54, Issue 3
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
journal, July 2015
 Liu, Zhebing; Huntington, Lee M. J.; Nooijen, Marcel
 Molecular Physics, Vol. 113, Issue 1920
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