Cody A. Melton

Works (14)

Updated: July 27th, 2023 06:45

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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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)
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Source: Web Of Science
Added: April 6, 2020

2020 journal article

Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo

PHYSICAL REVIEW B, 102(4).

By: C. Melton* & L. Mitas n

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Source: Web Of Science
Added: July 20, 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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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)
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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)
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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)
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Source: Web Of Science
Added: October 19, 2018

2018 journal article

Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 128, 367–373.

By: C. Melton n, M. Bennett n & L. Mitas n

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Source: Web Of Science
Added: July 15, 2019

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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Source: Web Of Science
Added: August 6, 2018

2017 journal article

Quantum Monte Carlo with variable spins: Fixed-phase and fixed-node approximations

PHYSICAL REVIEW E, 96(4).

By: C. Melton n & L. Mitas n

TL;DR: The fixed-phase approach opens new possibilities for more general trial wave functions with further opportunities for increasing accuracy in practical calculations, and some of these properties on calculations of selected first-row systems that recover the fixed-node results with quantitatively similar levels of the corresponding biases. (via Semantic Scholar)
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Added: August 6, 2018

2016 conference paper

Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum monte carlo

Recent progress in quantum monte carlo, 1234, 1–13.

By: C. Melton n & L. Mitas n

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Source: NC State University Libraries
Added: August 6, 2018

2016 journal article

Quantum Monte Carlo with variable spins

JOURNAL OF CHEMICAL PHYSICS, 144(24).

By: C. Melton n, M. Bennett n & L. Mitas n

TL;DR: A proof for an upper-bound property for complex nonlocal operators, which allows for the implementation of T-moves to ensure the variational property of fixed-phase spin-orbit diffusion Monte Carlo is presented. (via Semantic Scholar)
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Added: August 6, 2018

2016 journal article

Spin-orbit interactions in electronic structure quantum Monte Carlo methods

PHYSICAL REVIEW A, 93(4).

By: C. Melton n, M. Zhu n, S. Guo n, A. Ambrosetti *, F. Pederiva * & L. Mitas n

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Source: Web Of Science
Added: August 6, 2018

2014 article

Neutrinos and nucleosynthesis in core-collapse supernovae

WORKSHOP ON DARK MATTER, NEUTRINO PHYSICS AND ASTROPHYSICS CETUP 2013: VIITH INTERNATIONAL CONFERENCE ON INTERCONNECTIONS BETWEEN PARTICLE PHYSICS AND COSMOLOGY PPC 2013, Vol. 1604, pp. 178–184.

By: C. Froehlich, J. Casanova n, M. Hempel *, M. Liebendoerfer, C. Melton n & A. Perego *

author keywords: nucleosynthesis; core collapse supernovae
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Sources: Web Of Science, ORCID
Added: August 6, 2018

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