| 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 | 574 | 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 | 397 | 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 | 181 | 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 | 171 | 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 | 167 | 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 | 138 | 2008 |
| Many-body electric multipole operators in extended systems WA Wheeler, LK Wagner, TL Hughes Physical Review B 100 (24), 245135, 2019 | 121 | 2019 |
| Hexagonal boron nitride and water interaction parameters Y Wu, LK Wagner, NR Aluru The Journal of chemical physics 144 (16), 2016 | 111 | 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 | 103 | 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 | 91 | 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 | 86 | 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 | 81 | 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 | 75 | 2013 |
| Discovering correlated fermions using quantum Monte Carlo LK Wagner, DM Ceperley Reports on Progress in Physics 79 (9), 094501, 2016 | 72 | 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 | 70 | 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 | 65 | 2016 |
| Microscopic description of light induced defects in amorphous silicon solar cells LK Wagner, JC Grossman Physical review letters 101 (26), 265501, 2008 | 65 | 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 | 65 | 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 | 46 | 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 | 45 | 2015 |
Lubos MitasDistinguished University Professor, North Carolina State UniversityVerified email at ncsu.edu
