Works (6)
Updated: July 27th, 2023 06:45
2022 journal article
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
CHEMICAL PHYSICS, 554.
author keywords: Node nonlinearity; Effective core potentials; Diffusion Monte Carlo; T-moves
arxiv.org (repository)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: March 7, 2022
2020 journal article
Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(3), 1482–1502.
TL;DR:
The results offer a clear benchmark for future high accuracy calculations in a broad variety of correlated wave function methods such as CI and CC as well is in stochastic approaches such as real space sampling QMC.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: April 6, 2020
2019 journal article
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
JOURNAL OF CHEMICAL PHYSICS, 151(14).
TL;DR:
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).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: December 16, 2019
2018 journal article
A new generation of effective core potentials from correlated calculations: 2nd row elements
JOURNAL OF CHEMICAL PHYSICS, 149(10).
TL;DR:
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: October 16, 2018
2018 journal article
A new generation of effective core potentials from correlated calculations: 3d transition metal series
JOURNAL OF CHEMICAL PHYSICS, 149(13).
TL;DR:
A new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches are presented, showing a high overall accuracy with valence spectral discrepancies typically ≈0.01-0.02 eV or better.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: October 19, 2018
2017 journal article
A new generation of effective core potentials for correlated calculations
JOURNAL OF CHEMICAL PHYSICS, 147(22).
TL;DR:
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.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
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