Lucas Kyle Wagner

20022019
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Research Output 2002 2019

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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

Giant magnetoresistance
Hole mobility
Metals
Photoelectron Spectroscopy
metal

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

multipoles
operators
quadrupoles
Time varying systems
moments
Excitation energy
Dimers
atomic energy levels
spinel
dimers
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

Hamiltonians
Density Matrix
Hilbert spaces
Wave functions
Computer hardware

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

Wave functions
determinants
wave functions
Ground state
orbitals

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

Metals
Condensed matter physics
insulators
Electron correlations
Electrons

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

Cations
Crystal symmetry
Transition metals
Anions
Demonstrations
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

determinants
Surface diffusion
Wave functions
surface diffusion
wave functions

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

Charge density waves
Energy gap
Crystallography
Temperature
Transition Temperature

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

Zinc Oxide
Zinc oxide
zinc oxides
Nitrogen
nitrogen

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

graphene
metalloids
electrons
approximation
cones

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

energy of formation
Density functional theory
Throughput
pseudopotentials
density functional theory

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

Atoms
n-type semiconductors
ribbons
Carrier concentration
atoms
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

Magnetic structure
Structural properties
configurations
Condensed matter physics
orbitals
selenides
Sulfides
Transition metals
sulfides
transition metals

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

Transition metals
transition metals
dissociation
Molecules
molecules

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

Wave functions
Discrete Fourier transforms
wave functions
orbitals
Metals

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

Monte Carlo method
fermions
many body problem
continuums
electrons

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

Ferromagnetism
Magnetism
ferromagnetism
Doping (additives)
Ferroelectricity

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

Quantum Monte Carlo
Data Management
Information management
Table
Coefficient

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

boron nitrides
Water
water
field theory (physics)
approximation

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

Wave Function
wave functions
Fluctuations
Quantum Monte Carlo
operators
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

dioxides
vanadium
insulators
metals
adjusting

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

Hamiltonians
Wave functions
Excited states
Ground state
ground state
Gene Conversion
Ground state
cuprates
Hamiltonians
ground state
Manganese oxide
Phase stability
manganese oxides
Polymorphism
Zinc

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

boron nitrides
Binding energy
binding energy
Water
Nanofluidics
Zinc Oxide
zinc selenides
zinc oxides
pseudopotentials
Semiconductor materials
2014
Electron correlations
Crystal lattices
cuprates
Electronic structure
electronic structure
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

amorphous silicon
traps
statistical analysis
floating
trapping
Optical transitions
Ionization potential
Point defects
color centers
optical transition
Electron correlations
Crystal symmetry
Wave functions
Oxides
Transition metals
2012

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

metal hydrides
Nanoclusters
Hydrogen storage
nanoclusters
Hydrides
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

energy
stochastic processes
estimates
potential energy
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

websites
Electronic structure
Monte Carlo method
Websites
Monte Carlo methods

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

Crystal atomic structure
atomic structure
Electronic structure
Electronics
electronic structure
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

amorphous silicon
solar cells
defects
charge carriers
traps

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

Wave functions
Electronic structure
Monte Carlo method
Monte Carlo methods
electronic structure
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

Dipole moment
Transition metals
dipole moments
transition metals
moments

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

Oxides
Transition metals
metal oxides
transition metals
Oxygen
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

Electron-electron interactions
rings
scattering
Monte Carlo methods
approximation

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

Bajdich, M., Mitas, L., Drobný, G., Wagner, L. K. & Schmidt, K. E., Apr 14 2006, In : Physical review letters. 96, 13, 130201.

Research output: Contribution to journalArticle

wave functions
electronic structure
simulation
configuration interaction
fermions
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

coordinate transformations
Wave functions
topology
Topology
Electrons
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

Electron correlations
Transition metals
transition metals
Oxygen
oxygen supply equipment
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

linkages
Energy gap
Butylamines
Nanoparticles
Atoms

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

linkages
Energy gap
Butylamines
Nanoparticles
Atoms

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

nanoparticles
optical emission spectroscopy
marking
availability
flash