Lucas K. Wagner

University of Illinois Urbana-Champaign — United States

Physics and Astronomy · Physical Sciences

26h-index3.4kcitations190works2.12yr avg
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Research Topics

Advanced Chemical Physics Studies(58), Physics of Superconductivity and Magnetism(28), Machine Learning in Materials Science(28), Catalysis and Oxidation Reactions(26), Magnetic and transport properties of perovskites and related materials(18)

Publications190 total

Expressivity of Determinantal Ansatzes for Neural Network Wave Functions
Journal of Chemical Theory and Computation·2025Open Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
The Journal of Chemical Physics·2025· 4 citedOpen Access
Graphene-hBN interlayer interactions from quantum Monte Carlo
Physical review. B./Physical review. B·2025
Mirror symmetry in the f7/2 shell below 56Ni, excited states and electromagnetic transition rates in 55Ni and 55Co
Nuclear Physics A·2025
Quantum Monte Carlo assessment of embedding for a strongly-correlated defect: interplay between mean-field and interactions
arXiv (Cornell University)·2025Open Access
Formally Verified Cloud-Scale Authorization
2025· 1 cited
Particle-hole asymmetric phases in doped twisted bilayer graphene
Physical review. B./Physical review. B·2025
Enhancing high-energy powder X-ray diffraction applications using a PILATUS4 CdTe detector
Journal of Synchrotron Radiation·2025· 2 citedOpen Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
arXiv (Cornell University)·2025· 1 citedOpen Access
Capturing spin fluctuations in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CaCuO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>: <i>Ab initio</i> quantum Monte Carlo calculations with multideterminant wave functions
Physical review. B./Physical review. B·2024
Renormalized density matrix downfolding: A rigorous framework in learning emergent models from <i>ab initio</i> many-body calculations
Physical review. B./Physical review. B·2024· 2 citedOpen Access
Capturing spin fluctuations in CaCuO$_2$: $\textit{Ab initio}$ QMC calculations with multi-determinant wave functions
arXiv (Cornell University)·2024Open Access
Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach
npj Computational Materials·2024· 16 citedOpen Access
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
Electronic Structure·2024· 5 citedOpen Access
Particle-hole asymmetric phases in doped twisted bilayer graphene
arXiv (Cornell University)·2024Open Access
Observation of van der Waals phonons in the single-layer cuprate <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi>Bi</mml:mi><mml:mo>,</mml:mo><mml:mi>Pb</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi>Sr</mml:mi><mml:mo>,</mml:mo><mml:mi>La</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuO</mml:mi><mml:mrow><mml:mn>6</mml:mn><mml:mo>+</mml:mo><mml:mi>δ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>
Physical Review Materials·2024· 3 citedOpen Access
Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo
Physical review. B./Physical review. B·2023· 4 cited
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
arXiv (Cornell University)·2023Open Access
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
arXiv (Cornell University)·2023Open Access
Qualification of the Spectral Performance and Count Rate Capabilities of the new PILATUS4 Detector with Different Sensor Materials
2023
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Frequent Co-authors

Luboš Mitáš(11), Brian Busemeyer(7), Jeffrey C. Grossman(6), Michal Bajdich(4), Elif Ertekin(4), Yueqing Chang(4), William A. Wheeler(3), Huihuo Zheng(3), Peter Abbamonte(3), Kiel T. Williams(3), Shivesh Pathak(3), J. N. B. Rodrigues(3), G. Belomoin(2), Joel Therrien(2), Munir H. Nayfeh(2), Taylor L. Hughes(2), G. Drobný(2), K. E. Schmidt(2), Yanbin Wu(2), N. R. Aluru(2)