Guangming Wang

Works (14)

Updated: April 1st, 2024 08:05

2024 journal article

A new generation of effective core potentials: Selected lanthanides and heavy elements

JOURNAL OF CHEMICAL PHYSICS, 160(8).

By: H. Zhou n, B. Kincaid n, G. Wang n, A. Annaberdiyev *, P. Ganesh * & L. Mitas n

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Added: March 25, 2024

2022 journal article

A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements

JOURNAL OF CHEMICAL PHYSICS, 157(5).

By: G. Wang n, B. Kincaid n, H. Zhou n, A. Annaberdiyev  n, M. Bennett*, J. Krogel *, L. Mitas n

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Added: August 15, 2022

2022 journal article

Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

JOURNAL OF CHEMICAL PHYSICS, 157(17).

By: B. Kincaid n, G. Wang n, H. Zhou n & L. Mitas n

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Added: December 5, 2022

2022 journal article

Electronic structure of a-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods

PHYSICAL REVIEW B, 106(7).

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

TL;DR: The results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects. (via Semantic Scholar)
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Added: November 21, 2022

2022 journal article

Origin of metal-insulator transitions in correlated perovskite metals

PHYSICAL REVIEW RESEARCH, 4(2).

By: M. Bennett*, G. Hu *, G. Wang n, O. Heinonen *, P. Kent *, J. Krogel *, P. Ganesh *

Source: Web Of Science
Added: May 16, 2022

2021 journal article

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

CHEMICAL PHYSICS, 554.

By: 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
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Added: March 7, 2022

2021 journal article

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases

PHYSICAL REVIEW B, 103(20).

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

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Added: June 10, 2021

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.

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

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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Added: April 6, 2020

2020 journal article

Binding and excitations in SixHy molecular systems using quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS, 153(14).

By: G. Wang n, A. Annaberdiyev  n & L. Mitas n

TL;DR: The results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations. (via Semantic Scholar)
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Added: November 9, 2020

2020 journal article

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS, 152(17).

By: P. Kent *, A. Annaberdiyev  n, A. Benali *, M. Bennett*, E. Borda *, P. Doak *, H. Hao *, K. Jordan * ...

TL;DR: Recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus are reviewed and a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets are utilized. (via Semantic Scholar)
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Added: May 26, 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).

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

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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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).

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

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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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).

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

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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Added: October 19, 2018

2017 journal article

A new generation of effective core potentials for correlated calculations

JOURNAL OF CHEMICAL PHYSICS, 147(22).

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

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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Added: August 6, 2018

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