A new generation of effective core potentials for correlated calculations

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; Wang, Guangming; Shulenburger, Luke; Mitas, Lubos

doi:10.1063/1.4995643

Title: A new generation of effective core potentials for correlated calculations

Journal Article · Tue Dec 12 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4995643· OSTI ID:1421640

^[1];

^[2]; Wang, Guangming ^[2]; Shulenburger, Luke ^[3]; Mitas, Lubos ^[2]

North Carolina State Univ., Raleigh, NC (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
North Carolina State Univ., Raleigh, NC (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtain higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000; N. 4000144475; NA0003525

OSTI ID:: 1421640

Alternate ID(s):: OSTI ID: 1413026

Report Number(s):: SAND-2017-12940J; 659151; TRN: US1801536

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 22; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 47 works

Citation information provided by
Web of Science

References (31)

Pseudopotential methods in condensed matter applications Pickett, Warren E. Computer Physics Reports, Vol. 9, Issue 3 https://doi.org/10.1016/0167-7977(89)90002-6	journal	April 1989
Quantum Monte Carlo applied to solids Shulenburger, Luke; Mattsson, Thomas R. Physical Review B, Vol. 88, Issue 24 https://doi.org/10.1103/physrevb.88.245117	journal	December 2013
Nonlinear ionic pseudopotentials in spin-density-functional calculations Louie, Steven G.; Froyen, Sverre; Cohen, Marvin L. Physical Review B, Vol. 26, Issue 4 https://doi.org/10.1103/physrevb.26.1738	journal	August 1982
A b i n i t i o relativistic effective potentials with spin–orbit operators. IV. Cs through Rn Ross, R. B.; Powers, J. M.; Atashroo, T. The Journal of Chemical Physics, Vol. 93, Issue 9 https://doi.org/10.1063/1.458934	journal	November 1990
Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar Ovcharenko, Ivan; Aspuru-Guzik, Alán; Lester, William A. The Journal of Chemical Physics, Vol. 114, Issue 18 https://doi.org/10.1063/1.1364680	journal	May 2001
Molpro: a general-purpose quantum chemistry program package: Molpro Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82	journal	July 2011
Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms Stevens, Walter J.; Basch, Harold; Krauss, Morris The Journal of Chemical Physics, Vol. 81, Issue 12 https://doi.org/10.1063/1.447604	journal	December 1984
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 122, Issue 17 https://doi.org/10.1063/1.1888569	journal	May 2005
Shape and energy consistent pseudopotentials for correlated electron systems Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 146, Issue 20 https://doi.org/10.1063/1.4984046	journal	May 2017
A new technique for inconsistent QP problems in the SQP method Spellucci, P. Mathematical Methods of Operations Research, Vol. 47, Issue 3 https://doi.org/10.1007/bf01198402	journal	October 1998
Pseudopotentials that work: From H to Pu Bachelet, G. B.; Hamann, D. R.; Schlüter, M. Physical Review B, Vol. 26, Issue 8 https://doi.org/10.1103/physrevb.26.4199	journal	October 1982
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg Hay, P. Jeffrey; Wadt, Willard R. The Journal of Chemical Physics, Vol. 82, Issue 1 https://doi.org/10.1063/1.448799	journal	January 1985
Pseudopotentials for correlated electron systems Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 139, Issue 1 https://doi.org/10.1063/1.4811651	journal	July 2013
Energy-consistent pseudopotentials for quantum Monte Carlo calculations Burkatzki, M.; Filippi, C.; Dolg, M. The Journal of Chemical Physics, Vol. 126, Issue 23 https://doi.org/10.1063/1.2741534	journal	June 2007
Applications of quantum Monte Carlo methods in condensed systems Kolorenč, Jindřich; Mitas, Lubos Reports on Progress in Physics, Vol. 74, Issue 2 https://doi.org/10.1088/0034-4885/74/2/026502	journal	January 2011
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements Dolg, M.; Wedig, U.; Stoll, H. The Journal of Chemical Physics, Vol. 86, Issue 2 https://doi.org/10.1063/1.452288	journal	January 1987
Relativistic Pseudopotentials: Their Development and Scope of Applications Dolg, Michael; Cao, Xiaoyan Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001383	journal	September 2011
An analysis of core effects on shape-consistent pseudopotentials Fromager, Emmanuel; Maron, Laurent; Teichteil, Christian The Journal of Chemical Physics, Vol. 121, Issue 18 https://doi.org/10.1063/1.1798976	journal	November 2004
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar Fernandez Pacios, Luis; Christiansen, P. A. The Journal of Chemical Physics, Vol. 82, Issue 6, p. 2664-2671 https://doi.org/10.1063/1.448263	journal	March 1985
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo Krogel, Jaron T.; Kent, P. R. C. The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986951	journal	June 2017
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G. Critical Reviews in Solid State and Materials Sciences, Vol. 39, Issue 1 https://doi.org/10.1080/10408436.2013.772503	journal	October 2013
Generation of pseudopotentials from correlated wave functions Acioli, Paulo H.; Ceperley, David M. The Journal of Chemical Physics, Vol. 100, Issue 11 https://doi.org/10.1063/1.466811	journal	June 1994
Correlated electron pseudopotentials for 3d-transition metals Trail, J. R.; Needs, R. J. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907589	journal	February 2015
On the accuracy of averaged relativistic shape-consistent pseudopotentials Maron, Laurent; Teichteil, Christian Chemical Physics, Vol. 237, Issue 1-2 https://doi.org/10.1016/s0301-0104(98)00243-2	journal	October 1998
Shape and energy consistent pseudopotentials for correlated electron systems Trail, John; Needs, Richard Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.9998	text	January 2017
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals Lejaeghere, Kurt; Van Speybroeck, Veronique; Van Oost, Guido arXiv https://doi.org/10.48550/arxiv.1204.2733	text	January 2012
Pseudopotentials for correlated electron systems Trail, J. R.; Needs, R. J. arXiv https://doi.org/10.48550/arxiv.1306.6882	text	January 2013
Correlated Electron Pseudopotentials for 3d-Transition Metals Trail, John; Needs, Richard arXiv https://doi.org/10.48550/arxiv.1502.01200	text	January 2015
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo Krogel, Jaron T.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1703.10450	text	January 2017

Cited By (9)

Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo Otis, Leon; Neuscamman, Eric Physical Chemistry Chemical Physics, Vol. 21, Issue 27 https://doi.org/10.1039/c9cp02269d	journal	January 2019
A new generation of effective core potentials from correlated calculations: 2nd row elements Bennett, M. Chandler; Wang, Guangming; Annaberdiyev, Abdulgani The Journal of Chemical Physics, Vol. 149, Issue 10 https://doi.org/10.1063/1.5038135	journal	September 2018
A new generation of effective core potentials from correlated calculations: 3d transition metal series Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A. The Journal of Chemical Physics, Vol. 149, Issue 13 https://doi.org/10.1063/1.5040472	journal	October 2018
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5119729	journal	October 2019
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A. The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5121006	journal	October 2019
The 2019 materials by design roadmap Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy Journal of Physics D: Applied Physics, Vol. 52, Issue 1 https://doi.org/10.1088/1361-6463/aad926	journal	October 2018
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities Zhou, Xiaojun; Zhao, Hewang; Wang, Ting Physical Review A, Vol. 100, Issue 6 https://doi.org/10.1103/physreva.100.062502	journal	December 2019
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
New generation of effective core potentials from correlated calculations: 3d transition metal series Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A. arXiv https://doi.org/10.48550/arxiv.1805.06436	text	January 2018

Similar Records

New generation of effective core potentials from correlated calculations: 2nd row elements

Journal Article · Fri Sep 14 00:00:00 EDT 2018 · Journal of Chemical Physics · OSTI ID:1421640

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; +3 more

A new generation of effective core potentials from correlated calculations: 3d transition metal series

Journal Article · Wed Oct 03 00:00:00 EDT 2018 · Journal of Chemical Physics · OSTI ID:1421640

Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A.; +3 more

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Journal Article · Wed Oct 09 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1421640

Wang, Guangming; Annaberdiyev, Abdulgani; Melton, Cody A.; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: A new generation of effective core potentials for correlated calculations

Citation Formats

References (31)

Cited By (9)

Similar Records

Related Subjects