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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (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

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

PHYSICAL REVIEW B, 102(4).

By: C. Melton* & L. Mitas n

UN Sustainable Development Goal Categories
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)
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  n, L. Shulenburger  n & 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

2019 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

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: July 15, 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

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)
UN Sustainable Development Goal Categories
Source: Web Of Science
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

UN Sustainable Development Goal Categories
16. Peace, Justice and Strong Institutions (OpenAlex)
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)
UN Sustainable Development Goal Categories
Source: Web Of Science
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

UN Sustainable Development Goal Categories
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
UN Sustainable Development Goal Categories
Sources: Web Of Science, ORCID
Added: August 6, 2018

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