Gani Annaberdiyev

Works (6)

Updated: July 27th, 2023 06:45

2021 article

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Zhou, H., Scemama, A., Wang, G., Annaberdiyev, A., Kincaid, B., Caffarel, M., & Mitas, L. (2021, November 9). Chemical Physics, Vol. 554.

By: H. Zhou n, A. Scemama *, G. Wang n, A. Annaberdiyev n, B. Kincaid n, M. Caffarel *, L. Mitas n 

Contributors: H. Zhou n, A. Scemama *, G. Wang n, A. Annaberdiyev  n, B. Kincaid n, M. Caffarel *, L. Mitas n 

author keywords: Node nonlinearity; Effective core potentials; Diffusion Monte Carlo; T-moves
topics (OpenAlex): Advanced Chemical Physics Studies; Quantum, superfluid, helium dynamics; Physics of Superconductivity and Magnetism
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: March 7, 2022

2020 article

Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials

Annaberdiyev, A., Melton, C. A., Bennett, M. C., Wang, G., & Mitas, L. (2020, February 6). Journal of Chemical Theory and Computation, Vol. 16, pp. 1482–1502.

By: A. Annaberdiyev n, C. Melton n, M. Bennett n, G. Wang n & L. Mitas n 

Contributors: A. Annaberdiyev  n, C. Melton n, M. Bennett n, G. Wang n & L. Mitas n 

topics (OpenAlex): Advanced Chemical Physics Studies; Quantum, superfluid, helium dynamics; Catalysis and Oxidation Reactions
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)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: April 6, 2020

2019 article

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

Wang, G., Annaberdiyev, A., Melton, C. A., Bennett, M. C., Shulenburger, L., & Mitas, L. (2019, October 9). The Journal of Chemical Physics, Vol. 151, p. 144110.

By: G. Wang n, A. Annaberdiyev n, C. Melton n, M. Bennett*, L. Shulenburger * & L. Mitas n 

Contributors: G. Wang n, A. Annaberdiyev  n, C. Melton n, M. Bennett*, L. Shulenburger * & L. Mitas n 

topics (OpenAlex): Advanced Chemical Physics Studies; Crystallography and molecular interactions; Molecular Spectroscopy and Structure
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)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: December 16, 2019

2018 article

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

Bennett, M. C., Wang, G., Annaberdiyev, A., Melton, C. A., Shulenburger, L., & Mitas, L. (2018, September 14). The Journal of Chemical Physics, Vol. 149.

By: M. Bennett n, G. Wang n, A. Annaberdiyev n, C. Melton n, L. Shulenburger * & L. Mitas n 

Contributors: M. Bennett n, G. Wang n, A. Annaberdiyev  n, C. Melton n, L. Shulenburger * & L. Mitas n 

topics (OpenAlex): Advanced Chemical Physics Studies; Spectroscopy and Quantum Chemical Studies; Crystallography and molecular interactions; High-pressure geophysics and materials
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)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: October 16, 2018

2018 article

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

Annaberdiyev, A., Wang, G., Melton, C. A., Bennett, M. C., Shulenburger, L., & Mitas, L. (2018, October 3). The Journal of Chemical Physics, Vol. 149.

By: A. Annaberdiyev n, G. Wang n, C. Melton n, M. Bennett n, L. Shulenburger * & L. Mitas n 

Contributors: A. Annaberdiyev  n, G. Wang n, C. Melton n, M. Bennett n, L. Shulenburger * & L. Mitas n 

topics (OpenAlex): Advanced Chemical Physics Studies; Crystallography and molecular interactions; Spectroscopy and Quantum Chemical Studies; Advanced Physical and Chemical Molecular Interactions; High-pressure geophysics and materials
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)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: October 19, 2018

2017 article

A new generation of effective core potentials for correlated calculations

Bennett, M. C., Melton, C. A., Annaberdiyev, A., Wang, G., Shulenburger, L., & Mitas, L. (2017, December 12). The Journal of Chemical Physics, Vol. 147.

By: M. Bennett n, C. Melton n, A. Annaberdiyev n, G. Wang n, L. Shulenburger* & L. Mitas n 

Contributors: M. Bennett n, C. Melton n, A. Annaberdiyev  n, G. Wang n, L. Shulenburger* & L. Mitas n 

topics (OpenAlex): Advanced Chemical Physics Studies; High-pressure geophysics and materials; Solid-state spectroscopy and crystallography; Advanced Physical and Chemical Molecular Interactions
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)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

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