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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
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

UN Sustainable Development Goal Categories
15. Life on Land (OpenAlex)
Source: Web Of Science
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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
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)
UN Sustainable Development Goal Categories
Source: Web Of Science
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
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Source: Web Of Science
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)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
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)
UN Sustainable Development Goal Categories
Source: Web Of Science
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)
UN Sustainable Development Goal Categories
Source: Web Of Science
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)
UN Sustainable Development Goal Categories
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).

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)
UN Sustainable Development Goal Categories
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).

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)
UN Sustainable Development Goal Categories
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).

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)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

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