Accurate atomic correlation and total energies for correlation consistent effective core potentials.

@article{Annaberdiyev2020AccurateAC,
title={Accurate atomic correlation and total energies for correlation consistent effective core potentials.},
author={Abdulgani Annaberdiyev and Cody A. Melton and M Chandler Bennett and Guangming Wang and Lubos Mitas},
journal={Journal of chemical theory and computation},
year={2020}
}
• Published 27 September 2019
• Physics
• Journal of chemical theory and computation
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level of accuracy for the resulting effective core Hamiltonians. We also strived for simplicity of use and easy transferability into a variety of electronic structure methods in quantum chemistry and condensed matter physics. Here, as a reference for future use, we…
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References

SHOWING 1-10 OF 48 REFERENCES
A new generation of effective core potentials from correlated calculations: 2nd row elements.
• Chemistry
The Journal of chemical physics
• 2018
This work constructs He-core ccECPs for the whole 2nd row with typical discrepancies of ≈0.01 eV or smaller and shows a systematic balance between the criteria of atomic spectra accuracy and transferability for molecular bonds.
A new generation of effective core potentials for correlated calculations.
• Physics
The Journal of chemical physics
• 2017
This work outlines 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 and obtains higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters.
Shape and energy consistent pseudopotentials for correlated electron systems.
• Physics
The Journal of chemical physics
• 2017
The eCEPPs provide a significant improvement in optimised geometries and dissociation energies for small molecules, with errors for the latter being an order-of-magnitude smaller than for Hartree-Fock-based pseudopotentials available in the literature.
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions.
• Computer Science
The Journal of chemical physics
• 2019
A new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria is applied to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs).
Energy-consistent pseudopotentials for quantum Monte Carlo calculations.
• Physics
The Journal of chemical physics
• 2007
The authors present scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group elements that are suitable for quantum Monte Carlo (QMC) calculations and demonstrate their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties.
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities
• Physics, Chemistry
• 2019
Pseudopotentials are an essential ingredient in diffusion quantum Monte Carlo (DMC) calculations to increase efficiency substantially. A new generation of effective core potentials (ccECP) has been
An efficient linear-scaling CCSD(T) method based on local natural orbitals.
• Chemistry, Physics
The Journal of chemical physics
• 2013
Test calculations demonstrate that currently the improved version of the general-order local coupled-cluster (CC) approach is one of the most efficient local CCSD(T) approaches and can be routinely applied to molecules of up to 100 atoms with reasonable basis sets.
Comparing many-body approaches against the helium atom exact solution
• Physics
SciPost Physics
• 2019
Over time, many different theories and approaches have been developed to tackle the many-body problem in quantum chemistry, condensed-matter physics, and nuclear physics. Here we use the helium atom,
Accurate nonrelativistic ground-state energies of 3d transition metal atoms.
• Physics, Chemistry
The Journal of chemical physics
• 2014
The results provide exact lower bounds for the absolute value of all-electron correlation energies, |Ec|, thanks to the variational property of FN-DMC total energies.
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations.
• Physics
The Journal of chemical physics
• 2008
This work extends the recently published set of energy-consistent scalar-relativistic Hartree-Fock pseudopotentials by the 3d-transition metal elements, scandium through zinc, demonstrating the good performance of the pseudopotential form.