Wagner research group

Papers

Excited states in variational Monte Carlo using a penalty method
Shivesh Pathak, Brian Busemeyer, João N. B. Rodrigues, Lucas K. Wagner
The Journal of Chemical Physics 154 034101 (2021)

Electric field effects on the band gap and edge states of monolayer 1T'-WTe2
Yulia Maximenko, Yueqing Chang, Guannan Chen, Mark R. Hirsbrunner, Waclaw Swiech, Taylor L. Hughes, Lucas K. Wagner, Vidya Madhavan
arXiv:2011.10096 [cond-mat] (2020)

Identifying materials with charge–spin physics using charge–spin susceptibility computed from first principles
J. N. B. Rodrigues, Lucas K. Wagner
The Journal of Chemical Physics 153 074105 (2020)

Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, Garnet Kin-Lic Chan
The Journal of Chemical Physics 153 024109 (2020)

Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould
arXiv:2005.03792 [cond-mat] (2020)

A comparison of computed and experimental neutron diffraction intensity at large momentum for MnO and NiO
Alexander R. Munoz, Lazar Kish, Kannan Lu, Thomas Heitmann, Gregory J. MacDougall, Lucas K. Wagner
arXiv:2003.01183 [cond-mat] (2020)

Effective spin-orbit models using correlated first-principles wave functions
Yueqing Chang, Lucas K. Wagner
Physical Review Research 2 013195 (2020)

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
Simons Collaboration on the Many-Electron Problem, Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-Nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark van Schilfgaarde, George H. Booth, Garnet Kin-Lic Chan, Shiwei Zhang, Emanuel Gull, Dominika Zgid, Andrew Millis, Cyrus J. Umrigar, Lucas K. Wagner
Physical Review X 10 011041 (2020)

A light weight regularization for wave function parameter gradients in quantum Monte Carlo
Shivesh Pathak, Lucas K Wagner
AIP Advances 7 (2020)

Many-body electric multipole operators in extended systems
William A. Wheeler, Lucas K. Wagner, Taylor L. Hughes
Physical Review B 100 245135 (2019)

Prediction for the singlet-triplet excitation energy for the spinel MgTi2O4 using first-principles diffusion Monte Carlo
Brian Busemeyer, Gregory J. MacDougall, Lucas K. Wagner
Physical Review B 99 081118 (2019)

Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo
Shivesh Pathak, Lucas K. Wagner
The Journal of Chemical Physics 149 234104 (2018)

High Hole Mobility and Nonsaturating Giant Magnetoresistance in the New 2D Metal NaCu4Se4 Synthesized by a Unique Pathway
Haijie Chen, João N. B. Rodrigues, Alexander J. E. Rettie, Tze-Bin Song, Daniel G. Chica, Xianli Su, Jin-Ke Bao, Duck Young Chung, Wai-Kwong Kwok, Lucas K. Wagner, Mercouri G. Kanatzidis
Journal of the American Chemical Society (2018)

Uncovering anisotropic magnetic phases via fast dimensionality analysis
Manohar H. Karigerasi, Lucas K. Wagner, Daniel P. Shoemaker
Physical Review Materials 2 094403 (2018)

Erratum: Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles [Phys. Rev. Lett. 114, 176401 (2015)]
Huihuo Zheng, Lucas K. Wagner
Physical Review Letters 120 059901 (2018)

Quantum Monte Carlo study of the metal-to-insulator transition on a honeycomb lattice with $1/r$ interactions
Li Chen, Lucas K. Wagner
Physical Review B 97 045101 (2018)

From Real Materials to Model Hamiltonians With Density Matrix Downfolding
Huihuo Zheng, Hitesh J. Changlani, Kiel T. Williams, Brian Busemeyer, Lucas K. Wagner
Frontiers in Physics 6 (2018)

Correlations and Effective Interactions from First Principles Using Quantum Monte Carlo
Lucas K. Wagner, Wanda Andreoni, Sidney Yip
Handbook of Materials Modeling : Methods: Theory and Modeling 1-17 (2018)

Quantum Monte Carlo for Electronic Systems Containing d and f Electrons
Lucas K. Wagner, Wanda Andreoni, Sidney Yip
Handbook of Materials Modeling : Methods: Theory and Modeling 1-8 (2018)

Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases
Haijie Chen, Awadhesh Narayan, Constantinos C. Stoumpos, Jing Zhao, Fei Han, Duck Young Chung, Lucas K. Wagner, Wai-Kwong Kwok, Mercouri G. Kanatzidis
Inorganic Chemistry (2017)

Importance of ${\sigma}$ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene
Huihuo Zheng, Yu Gan, Peter Abbamonte, Lucas K. Wagner
Physical Review Letters 119 166402 (2017)

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3–xSb1+xS4Te2−δ with Square Te Sheets
Haijie Chen, Christos D. Malliakas, Awadhesh Narayan, Lei Fang, Duck Young Chung, Lucas K. Wagner, Wai-Kwong Kwok, Mercouri G. Kanatzidis
Journal of the American Chemical Society (2017)

Computation of the unifying thread in high temperature superconductors from first principles quantum Monte Carlo
Awadhesh Narayan, Brian Busemeyer, Lucas K. Wagner
arXiv:1705.01008 [cond-mat] (2017)

Investigation of a quantum Monte Carlo protocol to achieve high accuracy and high throughput materials formation energies
Kayahan Saritas, Tim Mueller, Lucas Wagner, Jeffrey C. Grossman
Journal of Chemical Theory and Computation (2017)

Accurate barrier heights using diffusion Monte Carlo
Kittithat Krongchon, Brian Busemeyer, Lucas K. Wagner
The Journal of Chemical Physics 146 124129 (2017)

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide
Jaehyung Yu, Lucas K. Wagner, Elif Ertekin
Physical Review B 95 075209 (2017)

From complex magnetism ordering to simple ferromagnetism in two-dimensional $\mathrm{LaCrS}{\mathrm{b}}_{3}$ by hole doping
Haijie Chen, Awadhesh Narayan, Lei Fang, Nicholas P. Calta, Fengyuan Shi, Duck Young Chung, Lucas K. Wagner, Wai-Kwong Kwok, Mercouri G. Kanatzidis
Physical Review B 94 134411 (2016)

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+
Maria Fumanal, Lucas K. Wagner, Stefano Sanvito, Andrea Droghetti
Journal of Chemical Theory and Computation 12 4233-4241 (2016)

Using local operator fluctuations to identify wave function improvements
Kiel T. Williams, Lucas K. Wagner
Physical Review E 94 013303 (2016)

Computational and experimental investigation for new transition metal selenides and sulfides: The importance of experimental verification for stability
Awadhesh Narayan, Ankita Bhutani, Samantha Rubeck, James N. Eckstein, Daniel P. Shoemaker, Lucas K. Wagner
Physical Review B 94 045105 (2016)

Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations
Brian Busemeyer, Mario Dagrada, Sandro Sorella, Michele Casula, Lucas K. Wagner
Physical Review B 94 035108 (2016)

Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules
Katharina Doblhoff-Dier, Jörg Meyer, Philip E. Hoggan, Geert-Jan Kroes, Lucas K. Wagner
Journal of Chemical Theory and Computation 12 2583-2597 (2016)

Hexagonal boron nitride and water interaction parameters
Yanbin Wu, Lucas K. Wagner, Narayana R. Aluru
The Journal of Chemical Physics 144 164118 (2016)

Discovering correlated fermions using quantum Monte Carlo
Lucas K. Wagner, David M. Ceperley
Reports on Progress in Physics 79 094501 (2016)

Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo
Joshua A. Schiller, Lucas K. Wagner, Elif Ertekin
Physical Review B 92 235209 (2015)

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
Jaehyung Yu, Lucas K. Wagner, Elif Ertekin
The Journal of Chemical Physics 143 224707 (2015)

Ground state of doped cuprates from first-principles quantum Monte Carlo calculations
Lucas K. Wagner
Physical Review B 92 161116 (2015)

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions
Hitesh J. Changlani, Huihuo Zheng, Lucas K. Wagner
The Journal of Chemical Physics 143 102814 (2015)

The interaction between hexagonal boron nitride and water from first principles
Yanbin Wu, Lucas K. Wagner, Narayana R. Aluru
The Journal of Chemical Physics 142 234702 (2015)

Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
Huihuo Zheng, Lucas K. Wagner
Physical Review Letters 114 176401 (2015)

Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tc cuprates: Quantum Monte Carlo calculations
Lucas K. Wagner, Peter Abbamonte
Physical Review B 90 125129 (2014)

Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO
Elif Ertekin, Lucas K. Wagner, Jeffrey C. Grossman
Physical Review B 87 155210 (2013)

Origins of Structural Hole Traps in Hydrogenated Amorphous Silicon
Eric Johlin, Lucas K. Wagner, Tonio Buonassisi, Jeffrey C. Grossman
Physical Review Letters 110 146805 (2013)

Types of single particle symmetry breaking in transition metal oxides due to electron correlation
Lucas K. Wagner
The Journal of Chemical Physics 138 094106 (2013)

Tuning metal hydride thermodynamics via size and composition: Li–H, Mg–H, Al–H, and Mg–Al–H nanoclusters for hydrogen storage
Lucas K. Wagner, Eric H. Majzoub, Mark D. Allendorf, Jeffrey C. Grossman
Physical Chemistry Chemical Physics 14 6611-6616 (2012)

Quantum Monte Carlo Calculations for Minimum Energy Structures
Lucas K. Wagner, Jeffrey C. Grossman
Physical Review Letters 104 210201 (2010)

QWalk: A quantum Monte Carlo program for electronic structure
Lucas K. Wagner, Michal Bajdich, Lubos Mitas
Journal of Computational Physics 228 3390-3404 (2009)

Theoretical Study of Electronic and Atomic Structures of (MnO)n
Hiori Kino, Lucas K. Wagner, Lubos Mitas
Journal of Computational and Theoretical Nanoscience 6 2583-2588 (2009)

Microscopic Description of Light Induced Defects in Amorphous Silicon Solar Cells
Lucas K. Wagner, Jeffrey C. Grossman
Physical Review Letters 101 265501-4 (2008)

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
M. Bajdich, L. Mitas, L. K. Wagner, K. E. Schmidt
Physical Review B 77 115112 (2008)

Transition metal oxides using quantum Monte Carlo
Lucas K Wagner
Journal of Physics: Condensed Matter 19 343201 (2007)

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
Lucas K Wagner, Lubos Mitas
The Journal of Chemical Physics 126 034105-034105-5 (2007)

Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations
M. Bajdich, L. Mitas, G. Drobný, L. K. Wagner, K. E. Schmidt
Physical Review Letters 96 130201 (2006)

Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies
Michal Bajdich, Lubos Mitas, Gabriel Drobný, Lucas Wagner
Physical Review B 72 (2005)

Quantum Monte Carlo study of MnO solid
Ji-Woo Lee, Lubos Mitas, Lucas K. Wagner
arXiv:cond-mat/0411247 (2004)

A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
Lucas Wagner, Lubos Mitas
Chemical Physics Letters 370 412-417 (2003)

Effects of surface termination on the band gap of ultrabright ${\mathrm{Si}}_{29}$ nanoparticles: Experiments and computational models
G. Belomoin, E. Rogozhina, J. Therrien, P. V. Braun, L. Abuhassan, M. H. Nayfeh, L. Wagner, L. Mitas
Physical Review B 65 193406 (2002)

Observation of a magic discrete family of ultrabright Si nanoparticles
G. Belomoin, J. Therrien, A. Smith, S. Rao, R. Twesten, S. Chaieb, M. H Nayfeh, L. Wagner, L. Mitas
Applied Physics Letters 80 841-843 (2002)