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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5040472· OSTI ID:1477870
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3];  [1]
  1. North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
  2. North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics; Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); North Carolina State University, Raleigh, NC (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0003525
OSTI ID:
1477870
Alternate ID(s):
OSTI ID: 1475478
Report Number(s):
SAND-2018-5251J; 663180
Journal Information:
Journal of Chemical Physics, Vol. 149, Issue 13; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 43 works
Citation information provided by
Web of Science

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Cited By (6)

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias journal October 2019
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions journal October 2019
Variational and diffusion quantum Monte Carlo calculations with the CASINO code journal April 2020
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities journal December 2019
Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code text January 2020
The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions text January 2020

Figures / Tables (66)

FIG. 1(p. 3)figure FIG. 1
FIG. 2(p. 6)figure FIG. 2
FIG. 3(p. 7)figure FIG. 3
TABLE I(p. 7)table TABLE I
FIG. 4(p. 8)figure FIG. 4
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FIG. 5(p. 9)figure FIG. 5
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FIG. 6(p. 10)figure FIG. 6
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FIG. 7(p. 11)figure FIG. 7
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FIG. 8(p. 12)figure FIG. 8
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FIG. 9(p. 13)figure FIG. 9
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TABLE XII(p. 18)table TABLE XII
TABLE XIII(p. 19)table TABLE XIII
TABLE XIV(p. 19)table TABLE XIV
TABLE I(p. 24)table TABLE I
TABLE II(p. 25)table TABLE II
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TABLE XXXVII(p. 44)table TABLE XXXVII
TABLE XXXVIII(p. 44)table TABLE XXXVIII
TABLE XXXIX(p. 45)table TABLE XXXIX
TABLE XL(p. 46)table TABLE XL

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
effective core potentials
oxides
correlation energy
molecular properties
transition metals