L. Wagner

Expressivity of Determinantal Ansatzes for Neural Network Wave Functions.40960837 · Zhan, Ni, Wheeler, William A, Goldshlager, Gil et al.2025 · 1 citationJournal of chemical theory and computation. 2025;21(19):9612-9619

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.40919967 · Della Pia, Flaviano, Shi, Benjamin X, Al-Hamdani, Yasmine S et al.2025 · 9 citationsThe Journal of chemical physics. 2025;163(10)

Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions2505.00845v2 · Kevin G. Kleiner, Sonali Joshi, Rohan Joshi et al.2025 · 1 citationarXiv

Graphene-hBN interlayer interactions from quantum Monte Carlo2503.13672v3 · Kittithat Krongchon, Tawfiqur Rakib, Daniel Palmer et al.2025 · 1 citationarXiv

Capturing spin fluctuations in CaCuO

_2

\textit{Ab initio}

QMC calculations with multi-determinant wave functions2409.00225v2 · Chun Yu Chow, William A. Wheeler, Lucas K. Wagner2024 · 0 citationsarXiv

Particle-hole asymmetric phases in doped twisted bilayer graphene2403.03123v2 · Run Hou, Shouvik Sur, Lucas K. Wagner et al.2024 · 1 citationPhysical Review B 111.12 (2025): 125140

Ensemble variational Monte Carlo for optimization of correlated excited state wave functions2312.00693v1 · William A. Wheeler, Kevin G. Kleiner, Lucas K. Wagner2023 · 9 citationsarXiv

Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach2311.05987v2 · Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge et al.2023 · 28 citationsnpj Computational Materials volume 10, Article number: 129 (2024)

Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo2307.07210v2 · Kittithat Krongchon, Tawfiqur Rakib, Shivesh Pathak et al.2023 · 7 citationsarXiv

PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF.36948839 · Wheeler, William A, Pathak, Shivesh, Kleiner, Kevin G et al.2023 · 18 citationsThe Journal of chemical physics. 2023;158(11):114801

Renormalized density matrix downfolding: A rigorous framework in learning emergent models from ab initio many-body calculations2302.02899v3 · Yueqing Chang, Sonali Joshi, Lucas K. Wagner2023 · 4 citationsPhys. Rev. B 110, 195103 (2024)

Quantification of electron correlation for approximate quantum calculations.36414457 · Yuan, Shunyue, Chang, Yueqing, Wagner, Lucas K2022 · 8 citationsThe Journal of chemical physics. 2022;157(19):194101

Revisiting the Dark Matter Interpretation of Excess Rates in Semiconductors2202.03436v3 · Peter Abbamonte, Daniel Baxter, Yonatan Kahn et al.2022 · 8 citationsPhys. Rev. D 105, 123002 (2022)

An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation2110.03508v1 · Shivesh Pathak, Tawfiqur Rakib, Run Hou et al.2021 · 28 citationsPhys. Rev. B 105, 115141 (2022)

Observation of van der Waals phonons in the single-layer cuprate (Bi,Pb)

_2

(Sr,La)

_2

CuO

_{6+\delta}

2106.11523v1 · Y. Y. Peng, I. Boukahil, K. Krongchon et al.2021 · 3 citationsPhysical Review Materials 8, 024804 (2024)

Frontiers of stochastic electronic structure calculations.34241059 · Morales-Silva, Miguel A, Jordan, Kenneth D, Shulenburger, Luke et al.2021 · 9 citationsThe Journal of chemical physics. 2021;154(17):170401

Excited states in variational Monte Carlo using a penalty method.33499613 · Pathak, Shivesh, Busemeyer, Brian, Rodrigues, João N B et al.2021 · 33 citationsThe Journal of chemical physics. 2021;154(3):034101

Electric field effects on the band gap and edge states of monolayer 1T'-WTe22011.10096v1 · Yulia Maximenko, Yueqing Chang, Guannan Chen et al.2020 · 34 citationsnpj Quantum Mater. 7, 29 (2022)

Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles.32828081 · Rodrigues, J N B, Wagner, Lucas K2020 · 3 citationsThe Journal of chemical physics. 2020;153(7):074105

Recent developments in the PySCF program package.32668948 · Sun, Qiming, Zhang, Xing, Banerjee, Samragni et al.2020 · 1,251 citationsThe Journal of chemical physics. 2020;153(2):024109

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites10.26434/chemrxiv.12268991.v1 · Kiel Williams, Lucas K. Wagner, Claudio Cazorla et al.2020 · 2 citationsChemRxiv

Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites2005.03792v1 · Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla et al.2020 · 5 citationsarXiv

A comparison of computed and experimental neutron diffraction intensity at large momentum for MnO and NiO2003.01183v1 · Alexander R. Munoz, Lazar Kish, Kannan Lu et al.2020 · 1 citationarXiv

A light weight regularization for wave function parameter gradients in quantum Monte Carlo2002.01434v2 · Shivesh Pathak, Lucas K. Wagner2020 · 19 citationsarXiv

Direct comparison of many-body methods for realistic electronic Hamiltonians1910.00045v2 · Kiel T. Williams, Yuan Yao, Jia Li et al.2019 · 112 citationsPhys. Rev. X 10, 011041 (2020)

High Hole Mobility and Nonsaturating Giant Magnetoresistance in the New 2D Metal NaCu4Se4 Synthesized by a Unique Pathway.30537833 · Chen, Haijie, Rodrigues, João N B, Rettie, Alexander J E et al.2019 · 23 citationsJournal of the American Chemical Society. 2019;141(1):635-642

Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo.30579315 · Pathak, Shivesh, Wagner, Lucas K2018 · 7 citationsThe Journal of chemical physics. 2018;149(23):234104

Many-Body Electric Multipole Operators in Extended Systems1812.06990v2 · William A. Wheeler, Lucas K. Wagner, Taylor L. Hughes2018 · 143 citationsPhys. Rev. B 100, 245135 (2019)

Prediction for the singlet-triplet excitation energy for the spinel MgTi

_2

_4

using first-principles diffusion Monte Carlo1811.00969v1 · Brian Busemeyer, Gregory J. MacDougall, Lucas K. Wagner2018 · 7 citationsPhys. Rev. B 99, 081118 (2019)

Effective spin-orbit models using correlated first-principles wave functions1809.04133v1 · Yueqing Chang, Lucas K. Wagner2018 · 3 citationsPhys. Rev. Research 2, 013195 (2020)

Uncovering anisotropic magnetic phases via fast dimensionality analysis1805.09433v1 · Manohar H. Karigerasi, Lucas K. Wagner, Daniel P. Shoemaker2018 · 5 citationsPhys. Rev. Materials 2, 094403 (2018)

Erratum: Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles [Phys. Rev. Lett. 114, 176401 (2015)].29481151 · Zheng, Huihuo, Wagner, Lucas K2019 · 3 citationsPhysical review letters. 2018;120(5):059901

From real materials to model Hamiltonians with density matrix downfolding1712.00477v1 · Huihuo Zheng, Hitesh J. Changlani, Kiel T. Williams et al.2017 · 33 citationsFrontiers in Physics 6:43 (2018)

Semiconducting Ba3Sn3Sb4 and Metallic Ba7-xSn11Sb15-y (x = 0.4, y = 0.6) Zintl Phases.29116790 · Chen, Haijie, Narayan, Awadhesh, Stoumpos, Constantinos C et al.2018 · 4 citationsInorganic chemistry. 2017;56(22):14251-14259

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene.29099202 · Zheng, Huihuo, Gan, Yu, Abbamonte, Peter et al.2018 · 6 citationsPhysical review letters. 2017;119(16):166402

Quantum Monte Carlo study of the metal to insulator transition on a honeycomb lattice with 1/r interactions1709.00463v1 · Li Chen, Lucas K. Wagner2017 · 4 citationsPhys. Rev. B 97, 045101 (2018)

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets.28715187 · Chen, Haijie, Malliakas, Christos D, Narayan, Awadhesh et al.2018 · 14 citationsJournal of the American Chemical Society. 2017;139(32):11271-11276

Computation of the unifying thread in high temperature superconductors from first principles quantum Monte Carlo1705.01008v1 · Awadhesh Narayan, Brian Busemeyer, Lucas K. Wagner2017 · 0 citationsarXiv

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies.28358499 · Saritas, Kayahan, Mueller, Tim, Wagner, Lucas et al.2018 · 24 citationsJournal of chemical theory and computation. 2017;13(5):1943-1951

Accurate barrier heights using diffusion Monte Carlo.28388130 · Krongchon, Kittithat, Busemeyer, Brian, Wagner, Lucas K2018 · 27 citationsThe Journal of chemical physics. 2017;146(12):124129

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6](2.).27500854 · Fumanal, Maria, Wagner, Lucas K, Sanvito, Stefano et al.2018 · 34 citationsJournal of chemical theory and computation. 2016;12(9):4233-41

Discovering correlated fermions using quantum Monte Carlo.27518859 · Wagner, Lucas K, Ceperley, David M2018 · 76 citationsReports on progress in physics. Physical Society (Great Britain). 2016;79(9):094501

Using local operator fluctuations to identify wave function improvements.27575232 · Williams, Kiel T, Wagner, Lucas K2018 · 2 citationsPhysical review. E. 2016;94(1-1):013303

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules.27175914 · Doblhoff-Dier, Katharina, Meyer, Jörg, Hoggan, Philip E et al.2018 · 52 citationsJournal of chemical theory and computation. 2016;12(6):2583-97

Hexagonal boron nitride and water interaction parameters.27131542 · Wu, Yanbin, Wagner, Lucas K, Aluru, Narayana R2017 · 115 citationsThe Journal of chemical physics. 2016;144(16):164118

Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations1602.02054v1 · Brian Busemeyer, Mario Dagrada, Sandro Sorella et al.2016 · 35 citationsPhys. Rev. B 94, 035108 (2016)

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide.26671396 · Yu, Jaehyung, Wagner, Lucas K, Ertekin, Elif2016 · 40 citationsThe Journal of chemical physics. 2015;143(22):224707

Computational and experimental investigation of unreported transition metal selenides and sulphides1512.02214v3 · Awadhesh Narayan, Ankita Bhutani, Samantha Rubeck et al.2015 · 37 citationsPhys. Rev. B 94, 045105 (2016)

Career total: 217 works. 70 are in this corpus.Showing the 50 most recent.

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217

works

4,022

citations

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Year	Papers
2004	1
2005	1
2006	2
2007	2
2008	1
2009	1
2010	1
2011	0
2012	3
2013	2
2014	1
2015	8
2016	7
2017	6
2018	8
2019	1
2020	7
2021	3
2022	3
2023	4
2024	2
2025	4
2026	2