Lucas Kyle Wagner

If you made any changes in Pure these will be visible here soon.

Research Output

  • 49 Article
  • 1 Conference contribution
  • 1 Conference article
  • 1 Review article
2002

Effects of surface termination on the band gap of ultrabright (formula presented) nanoparticles: Experiments and computational models

Belomoin, G., Rogozhina, E., Therrien, J., Braun, P. V., Abuhassan, L., Nayfeh, M. H., Wagner, L. & Mitas, L., Jan 1 2002, In : Physical Review B - Condensed Matter and Materials Physics. 65, 19, p. 1-4 4 p.

Research output: Contribution to journalArticle

Effects of surface termination on the band gap of ultrabright Si29 nanoparticles: Experiments and computational models

Belomoin, G., Rogozhina, E., Therrien, J., Braun, P. V., Abuhassan, L., Nayfeh, M. H., Wagner, L. & Mitas, L., May 15 2002, In : Physical Review B - Condensed Matter and Materials Physics. 65, 19, p. 1934061-1934064 4 p., 193406.

Research output: Contribution to journalArticle

Magic family of discretely sized ultrabright SI nanoparticles

Belomoin, G., Therrien, J., Smith, A., Rao, S., Twesten, R., Chaieb, S., Nayfeh, M. H., Wagner, L. & Mitas, L., 2002, In : Materials Research Society Symposium - Proceedings. 703, p. 475-480 6 p.

Research output: Contribution to journalConference article

Observation of a magic discrete family of ultrabright Si nanoparticles

Belomoin, G., Therrien, J., Smith, A., Rao, S., Twesten, R., Chaieb, S., Nayfeh, M. H., Wagner, L. & Mitas, L., Feb 4 2002, In : Applied Physics Letters. 80, 5, p. 841-843 3 p.

Research output: Contribution to journalArticle

2003

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

Wagner, L. & Mitas, L., Mar 14 2003, In : Chemical Physics Letters. 370, 3-4, p. 412-417 6 p.

Research output: Contribution to journalArticle

2005

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

Bajdich, M., Mitas, L., Drobný, G. & Wagner, L. K., Aug 15 2005, In : Physical Review B - Condensed Matter and Materials Physics. 72, 7, 075131.

Research output: Contribution to journalArticle

2006

Hartree-Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer

Vagner, P., Moško, M., Németh, R., Wagner, L. & Mitas, L., May 1 2006, In : Physica E: Low-Dimensional Systems and Nanostructures. 32, 1-2 SPEC. ISS., p. 350-353 4 p.

Research output: Contribution to journalArticle

Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations

Bajdich, M., Mitas, L., Drobný, G., Wagner, L. K. & Schmidt, K. E., 2006, In : Physical review letters. 96, 13, 130201.

Research output: Contribution to journalArticle

2007

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

Wagner, L. K. & Mitas, L., Jan 29 2007, In : Journal of Chemical Physics. 126, 3, 034105.

Research output: Contribution to journalArticle

Transition metal oxides using quantum Monte Carlo

Wagner, L. K., Aug 29 2007, In : Journal of Physics Condensed Matter. 19, 34, 343201.

Research output: Contribution to journalArticle

2008

Microscopic description of light induced defects in amorphous silicon solar cells

Wagner, L. K. & Grossman, J. C., Dec 22 2008, In : Physical review letters. 101, 26, 265501.

Research output: Contribution to journalArticle

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

Bajdich, M., Mitas, L., Wagner, L. K. & Schmidt, K. E., Mar 10 2008, In : Physical Review B - Condensed Matter and Materials Physics. 77, 11, 115112.

Research output: Contribution to journalArticle

2009

QWalk: A quantum Monte Carlo program for electronic structure

Wagner, L. K., Bajdich, M. & Mitas, L., May 20 2009, In : Journal of Computational Physics. 228, 9, p. 3390-3404 15 p.

Research output: Contribution to journalArticle

Theoretical study of electronic and atomic structures of (MnO)n

Kino, H., Wagner, L. K. & Mitas, L., Dec 1 2009, In : Journal of Computational and Theoretical Nanoscience. 6, 12, p. 2583-2588 6 p.

Research output: Contribution to journalArticle

2010

Quantum Monte Carlo calculations for minimum energy structures

Wagner, L. K. & Grossman, J. C., May 26 2010, In : Physical review letters. 104, 21, 210201.

Research output: Contribution to journalArticle

2012

A global address space approach to automated data management for parallel Quantum Monte Carlo applications

Niu, Q., Dinan, J., Tirukkovalur, S., Mitas, L., Wagner, L. K. & Sadayappan, P., Dec 1 2012, 2012 19th International Conference on High Performance Computing, HiPC 2012. 6507509. (2012 19th International Conference on High Performance Computing, HiPC 2012).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoclusters for hydrogen storage

Wagner, L. K., Majzoub, E. H., Allendorf, M. D. & Grossman, J. C., May 14 2012, In : Physical Chemistry Chemical Physics. 14, 18, p. 6611-6616 6 p.

Research output: Contribution to journalArticle

2013

Origins of structural hole traps in hydrogenated amorphous silicon

Johlin, E., Wagner, L. K., Buonassisi, T. & Grossman, J. C., Apr 5 2013, In : Physical review letters. 110, 14, 146805.

Research output: Contribution to journalArticle

2014

Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials

Wagner, L. K., Jan 15 2014, In : International Journal of Quantum Chemistry. 114, 2, p. 94-101 8 p.

Research output: Contribution to journalReview article

2015

Computation of the correlated metal-insulator transition in vanadium dioxide from first principles

Zheng, H. & Wagner, L. K., Apr 27 2015, In : Physical review letters. 114, 17, 176401.

Research output: Contribution to journalArticle

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

Changlani, H. J., Zheng, H. & Wagner, L. K., Sep 14 2015, In : Journal of Chemical Physics. 143, 10, 102814.

Research output: Contribution to journalArticle

The interaction between hexagonal boron nitride and water from first principles

Wu, Y., Wagner, L. K. & Aluru, N. R., Jun 21 2015, In : Journal of Chemical Physics. 142, 23, 234702.

Research output: Contribution to journalArticle

2016

Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations

Busemeyer, B., Dagrada, M., Sorella, S., Casula, M. & Wagner, L. K., Jul 5 2016, In : Physical Review B. 94, 3, 035108.

Research output: Contribution to journalArticle

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules

Doblhoff-Dier, K., Meyer, J., Hoggan, P. E., Kroes, G. J. & Wagner, L. K., Jun 14 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2583-2597 15 p.

Research output: Contribution to journalArticle

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+

Fumanal, M., Wagner, L. K., Sanvito, S. & Droghetti, A., Sep 13 2016, In : Journal of Chemical Theory and Computation. 12, 9, p. 4233-4241 9 p.

Research output: Contribution to journalArticle

Discovering correlated fermions using quantum Monte Carlo

Wagner, L. K. & Ceperley, D. M., Aug 12 2016, In : Reports on Progress in Physics. 79, 9, 094501.

Research output: Contribution to journalArticle

From complex magnetism ordering to simple ferromagnetism in two-dimensional LaCrS b3 by hole doping

Chen, H., Narayan, A., Fang, L., Calta, N. P., Shi, F., Chung, D. Y., Wagner, L. K., Kwok, W. K. & Kanatzidis, M. G., Oct 11 2016, In : Physical Review B. 94, 13, 134411.

Research output: Contribution to journalArticle

Global-view coefficients: a data management solution for parallel quantum Monte Carlo applications

Niu, Q., Dinan, J., Tirukkovalur, S., Benali, A., Kim, J., Mitas, L., Wagner, L. & Sadayappan, P., Sep 10 2016, In : Concurrency Computation. 28, 13, p. 3655-3671 17 p.

Research output: Contribution to journalArticle

Hexagonal boron nitride and water interaction parameters

Wu, Y., Wagner, L. K. & Aluru, N. R., Apr 28 2016, In : Journal of Chemical Physics. 144, 16, 164118.

Research output: Contribution to journalArticle

Using local operator fluctuations to identify wave function improvements

Williams, K. T. & Wagner, L. K., Jul 25 2016, In : Physical Review E. 94, 1, 013303.

Research output: Contribution to journalArticle

2017

Accurate barrier heights using diffusion Monte Carlo

Krongchon, K., Busemeyer, B. & Wagner, L. K., Mar 28 2017, In : Journal of Chemical Physics. 146, 12, 124129.

Research output: Contribution to journalArticle

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets

Chen, H., Malliakas, C. D., Narayan, A., Fang, L., Chung, D. Y., Wagner, L. K., Kwok, W. K. & Kanatzidis, M. G., Aug 16 2017, In : Journal of the American Chemical Society. 139, 32, p. 11271-11276 6 p.

Research output: Contribution to journalArticle

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide

Yu, J., Wagner, L. K. & Ertekin, E., Feb 27 2017, In : Physical Review B. 95, 7, 075209.

Research output: Contribution to journalArticle

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene

Zheng, H., Gan, Y., Abbamonte, P. & Wagner, L. K., Oct 20 2017, In : Physical review letters. 119, 16, 166402.

Research output: Contribution to journalArticle

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies

Saritas, K., Mueller, T., Wagner, L. & Grossman, J. C., May 9 2017, In : Journal of Chemical Theory and Computation. 13, 5, p. 1943-1951 9 p.

Research output: Contribution to journalArticle

Semiconducting Ba3Sn3Sb4 and Metallic Ba7-xSn11Sb15-y (x = 0.4, y = 0.6) Zintl Phases

Chen, H., Narayan, A., Stoumpos, C. C., Zhao, J., Han, F., Chung, D. Y., Wagner, L. K., Kwok, W. K. & Kanatzidis, M. G., Nov 20 2017, In : Inorganic Chemistry. 56, 22, p. 14251-14259 9 p.

Research output: Contribution to journalArticle

2018

From real materials to model Hamiltonians with density matrix downfolding

Zheng, H., Changlani, H. J., Williams, K. T., Busemeyer, B. & Wagner, L. K., May 11 2018, In : Frontiers in Physics. 6, MAY, 43.

Research output: Contribution to journalArticle

Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo

Pathak, S. & Wagner, L. K., Dec 21 2018, In : Journal of Chemical Physics. 149, 23, 234104.

Research output: Contribution to journalArticle

Quantum Monte Carlo study of the metal-to-insulator transition on a honeycomb lattice with 1/r interactions

Chen, L. & Wagner, L. K., Jan 3 2018, In : Physical Review B. 97, 4, 045101.

Research output: Contribution to journalArticle

Uncovering anisotropic magnetic phases via fast dimensionality analysis

Karigerasi, M. H., Wagner, L. K. & Shoemaker, D. P., Sep 4 2018, In : Physical Review Materials. 2, 9, 8 p., 094403.

Research output: Contribution to journalArticle

2019

High Hole Mobility and Nonsaturating Giant Magnetoresistance in the New 2D Metal NaCu 4 Se 4 Synthesized by a Unique Pathway

Chen, H., Rodrigues, J. N. B., Rettie, A. J. E., Song, T. B., Chica, D. G., Su, X., Bao, J. K., Chung, D. Y., Kwok, W. K., Wagner, L. K. & Kanatzidis, M. G., Jan 9 2019, In : Journal of the American Chemical Society. 141, 1, p. 635-642 8 p.

Research output: Contribution to journalArticle

Many-body electric multipole operators in extended systems

Wheeler, W. A., Wagner, L. K. & Hughes, T. L., Dec 20 2019, In : Physical Review B. 10, 24, 245135.

Research output: Contribution to journalArticle