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 all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e., with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body 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 ≈0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation 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. (SNL-NM), Albuquerque, NM (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); North Carolina State University, Raleigh, NC (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1477870
- Alternate Identifier(s):
- OSTI ID: 1475478
- Report Number(s):
- SAND-2018-5251J
Journal ID: ISSN 0021-9606; 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 0021-9606
- 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. https://doi.org/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. https://doi.org/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 all-electron and ECP Hamiltonians for a subset of valence many-body states using correlated, nearly-exact calculations. Here we present such ECPs for the 3d transition series Sc to Zn with Ne-core, i.e., with semi-core 3s and 3p electrons in the valence space. Besides genuine many-body 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 ≈0.01-0.02 eV or better. They also reproduce binding curves of hydride and oxide molecules typically within 0.02-0.03 eV deviations over the full non-dissociation range of interatomic distances.},
doi = {10.1063/1.5040472},
journal = {Journal of Chemical Physics},
number = 13,
volume = 149,
place = {United States},
year = {Wed Oct 03 00:00:00 EDT 2018},
month = {Wed Oct 03 00:00:00 EDT 2018}
}
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; Aspuru-Guzik, Alán; Lester, William A.
- The Journal of Chemical Physics, Vol. 114, Issue 18
Improved relativistic energy-consistent pseudopotentials for 3d-transition metals
journal, September 2005
- Dolg, Michael
- Theoretical Chemistry Accounts, Vol. 114, Issue 4-5
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
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
journal, March 2013
- Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi
- The Journal of Chemical Physics, Vol. 138, Issue 10
Energy-consistent 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 fixed-node 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. 2664-2671
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
Energy-consistent small-core pseudopotentials for 3d-transition 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. All-electron 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 dual-space 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 19-20
Shape and energy consistent pseudopotentials for correlated electron systems
text, January 2017
- Trail, John; Needs, Richard
- Apollo - University of Cambridge Repository
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
text, January 2015
- Liu, Zhebing; Huntington, Lee M. J.; Nooijen, Marcel
- Taylor & Francis
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
text, January 2015
- Liu, Zhebing; Huntington, Lee M. J.; Nooijen, Marcel
- Taylor & Francis
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
text, January 2015
- Liu, Zhebing; Huntington, Lee M. J.; Nooijen, Marcel
- Taylor & Francis
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca$_2$CuO$_3$
text, January 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- arXiv
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
text, January 2017
- Krogel, Jaron T.; Kent, Paul R. C.
- arXiv
Separable Dual Space Gaussian Pseudo-potentials
text, January 1995
- Goedecker, S.; Teter, M.; Hutter, J.
- arXiv
Biodiversity offsetting: Clearing up misunderstandings between conservation and economics to take further action
journal, February 2017
- Vaissière, Anne-Charlotte; Levrel, Harold; Scemama, Pierre
- Biological Conservation, Vol. 206
Works referencing / citing this record:
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
journal, October 2019
- Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 151, Issue 13
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
journal, October 2019
- Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A.
- The Journal of Chemical Physics, Vol. 151, Issue 14
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
journal, April 2020
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- The Journal of Chemical Physics, Vol. 152, Issue 15
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities
journal, December 2019
- Zhou, Xiaojun; Zhao, Hewang; Wang, Ting
- Physical Review A, Vol. 100, Issue 6
Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
text, January 2020
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- arXiv
The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions
text, January 2020
- Upadhyay, Shiv; Dumi, Amanda; Shee, James
- arXiv
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