Lucas Wagner
Lucas Wagner
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Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 2020
Observation of a magic discrete family of ultrabright Si nanoparticles
G Belomoin, J Therrien, A Smith, S Rao, R Twesten, S Chaieb, ...
Applied Physics Letters 80 (5), 841-843, 2002
QWalk: A quantum Monte Carlo program for electronic structure
LK Wagner, M Bajdich, L Mitas
Journal of Computational Physics 228 (9), 3390-3404, 2009
Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations
M Bajdich, L Mitas, G Drobný, LK Wagner, KE Schmidt
Physical review letters 96 (13), 130201, 2006
Computation of the correlated metal-insulator transition in vanadium dioxide from first principles
H Zheng, LK Wagner
Physical review letters 114 (17), 176401, 2015
Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
M Bajdich, L Mitas, LK Wagner, KE Schmidt
Physical Review B 77 (11), 115112, 2008
Many-body electric multipole operators in extended systems
WA Wheeler, LK Wagner, TL Hughes
Physical Review B 100 (24), 245135, 2019
Hexagonal boron nitride and water interaction parameters
Y Wu, LK Wagner, NR Aluru
The Journal of chemical physics 144 (16), 2016
Direct comparison of many-body methods for realistic electronic Hamiltonians
KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, ...
Physical Review X 10 (1), 011041, 2020
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
LK Wagner, L Mitas
The Journal of chemical physics 126 (3), 2007
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
L Wagner, L Mitas
Chemical physics letters 370 (3-4), 412-417, 2003
Effect of electron correlation on the electronic structure and spin-lattice coupling of high-T c cuprates: Quantum Monte Carlo calculations
LK Wagner, P Abbamonte
Physical Review B 90 (12), 125129, 2014
Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO
E Ertekin, LK Wagner, JC Grossman
Physical Review B 87 (15), 155210, 2013
Discovering correlated fermions using quantum Monte Carlo
LK Wagner, DM Ceperley
Reports on Progress in Physics 79 (9), 094501, 2016
Effects of surface termination on the band gap of ultrabright nanoparticles: Experiments and computational models
G Belomoin, E Rogozhina, J Therrien, PV Braun, L Abuhassan, ...
Physical Review B 65 (19), 193406, 2002
Diffusion Monte Carlo for accurate dissociation energies of 3d transition metal containing molecules
K Doblhoff-Dier, J Meyer, PE Hoggan, GJ Kroes, LK Wagner
Journal of Chemical Theory and Computation 12 (6), 2583-2597, 2016
Microscopic description of light induced defects in amorphous silicon solar cells
LK Wagner, JC Grossman
Physical review letters 101 (26), 265501, 2008
Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies
M Bajdich, L Mitas, G Drobný, LK Wagner
Physical Review B 72 (7), 075131, 2005
Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo
JA Schiller, LK Wagner, E Ertekin
Physical Review B 92 (23), 235209, 2015
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
J Yu, LK Wagner, E Ertekin
The Journal of Chemical Physics 143 (22), 2015
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