Lucas K. Wagner

Works (8)

Updated: July 5th, 2023 16:00

2009 article

QWalk: A quantum Monte Carlo program for electronic structure

Wagner, L. K., Bajdich, M., & Mitas, L. (2009, January 30). Journal of Computational Physics, Vol. 228, pp. 3390–3404.

By: L. Wagner n, M. Bajdich n & L. Mitas n 

Contributors: L. Wagner n, M. Bajdich n & L. Mitas n 

author keywords: Monte Carlo; Stochastic methods; Quantum mechanics
topics (OpenAlex): Advanced Chemical Physics Studies; Catalysis and Oxidation Reactions; Machine Learning in Materials Science
TL;DR: QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons, is described. (via Semantic Scholar)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2008 article

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

Bajdich, M., Mitas, L., Wagner, L. K., & Schmidt, K. E. (2008, March 10). Physical Review B, Vol. 77.

By: M. Bajdich n, L. Mitas n , L. Wagner n & K. Schmidt  n

Contributors: M. Bajdich n, L. Mitas n , L. Wagner n & K. Schmidt  n

topics (OpenAlex): Advanced Chemical Physics Studies; Physics of Superconductivity and Magnetism; Advanced NMR Techniques and Applications
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7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2007 article

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

Wagner, L. K., & Mitas, L. (2007, January 18). The Journal of Chemical Physics, Vol. 126.

By: L. Wagner n & L. Mitas n 

Contributors: L. Wagner n & L. Mitas n 

MeSH headings : Bayes Theorem; Biophysics / methods; Chemistry, Physical / methods; Metals / chemistry; Models, Chemical; Models, Statistical; Monte Carlo Method; Oxygen / chemistry; Quantum Theory; Reproducibility of Results; Software; Thermodynamics; Transition Elements / chemistry
topics (OpenAlex): Advanced Chemical Physics Studies; Quantum, superfluid, helium dynamics; Machine Learning in Materials Science
TL;DR: Highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo are reported on. (via Semantic Scholar)
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2007 review

Transition metal oxides using quantum Monte Carlo

[Review of ]. Journal of Physics. Condensed Matter, 19(34).

By: L. Wagner

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

2006 article

Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations

Bajdich, M., Mitas, L., Drobný, G., Wagner, L. K., & Schmidt, K. E. (2006, April 5). Physical Review Letters, Vol. 96.

By: M. Bajdich n, L. Mitas n , G. Drobný n, L. Wagner n & K. Schmidt  n

Contributors: M. Bajdich n, L. Mitas n , G. Drobný n, L. Wagner n & K. Schmidt  n

topics (OpenAlex): Advanced Chemical Physics Studies; Physics of Superconductivity and Magnetism; Quantum and electron transport phenomena
TL;DR: This work investigates the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing and finds that Pfaffians lead to substantial improvements in fermions when compared to Hartree-Fock wave functions. (via Semantic Scholar)
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7. Affordable and Clean Energy (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2005 article

Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies

Bajdich, M., Mitas, L., Drobný, G., & Wagner, L. K. (2005, August 23). Physical Review B, Vol. 72.

By: M. Bajdich n, L. Mitas n , G. Drobný n & L. Wagner n

Contributors: M. Bajdich n, L. Mitas n , G. Drobný n & L. Wagner n

topics (OpenAlex): Advanced Chemical Physics Studies; Quantum and electron transport phenomena; Physics of Superconductivity and Magnetism
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16. Peace, Justice and Strong Institutions (OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2003 article

A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules

Wagner, L., & Mitas, L. (2003, March 1). Chemical Physics Letters, Vol. 370, pp. 412–417.

By: L. Wagner n & L. Mitas n 

Contributors: L. Wagner n & L. Mitas n 

topics (OpenAlex): Catalysis and Oxidation Reactions; Advanced Chemical Physics Studies; Catalytic Processes in Materials Science
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Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2002 article

Effects of surface termination on the band gap of ultrabrightSi29nanoparticles: Experiments and computational models

Belomoin, G., Rogozhina, E., Therrien, J., Braun, P. V., Abuhassan, L., Nayfeh, M. H., … Mitas, L. (2002, May 10). Physical Review. B, Condensed Matter, Vol. 65, pp. 1–4.

By: G. Belomoin*, E. Rogozhina*, J. Therrien*, P. Braun *, L. Abuhassan *, M. Nayfeh *, L. Wagner n, L. Mitas n 

Contributors: G. Belomoin*, E. Rogozhina*, J. Therrien*, P. Braun *, L. Abuhassan *, M. Nayfeh *, L. Wagner n, L. Mitas n 

topics (OpenAlex): Silicon Nanostructures and Photoluminescence; ZnO doping and properties; Ga2O3 and related materials
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

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