QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ...
The Journal of Chemical Physics 152 (17), 174105, 2020
107 2020 Predicting electronic structure in tricalcium silicate phases with impurities using first-principles K Saritas, C Ataca, JC Grossman
The Journal of Physical Chemistry C 119 (9), 5074-5079, 2015
40 2015 Work function tuning of tin-doped indium oxide electrodes with solution-processed lithium fluoride CW Ow-Yang, J Jia, T Aytun, M Zamboni, A Turak, K Saritas, Y Shigesato
Thin Solid Films 559, 58-63, 2014
28 2014 A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe D Wines, K Saritas, C Ataca
The Journal of Chemical Physics 153 (15), 2020
25 2020 Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies K Saritas, T Mueller, L Wagner, JC Grossman
Journal of chemical theory and computation 13 (5), 1943-1951, 2017
25 2017 Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo K Saritas, ER Fadel, B Kozinsky, JC Grossman
J. Phys. Chem. C 124 (11), 5893-5901, 2020
24 2020 Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo K Saritas, JT Krogel, FA Reboredo
Physical Review B 98 (15), 155130, 2018
22 2018 Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+ -Doped Phosphors K Saritas, W Ming, MH Du, FA Reboredo
The journal of physical chemistry letters 10 (1), 67-74, 2018
21 2018 Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides K Saritas, JT Krogel, PRC Kent, FA Reboredo
Physical Review Materials 2 (8), 085801, 2018
20 2018 Structural, electronic, and magnetic properties of bulk and epitaxial through diffusion Monte Carlo K Saritas, JT Krogel, S Okamoto, HN Lee, FA Reboredo
Physical Review Materials 3 (12), 124414, 2019
16 2019 Magnetism and piezoelectricity in stable transition metal silicate monolayers K Saritas, N Doudin, EI Altman, S Ismail-Beigi
Physical Review Materials 5, 104002, 2021
12 2021 Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo K Saritas, JC Grossman
The Journal of Physical Chemistry C 121 (48), 26677-26685, 2017
11 2017 Large Scale Benchmark of Materials Design Methods K Choudhary, D Wines, K Li, KF Garrity, V Gupta, AH Romero, JT Krogel, ...
arXiv preprint arXiv:2306.11688, 2023
10 2023 Phase Transition Dynamics in a Complex Oxide Heterostructure Q Zhang, G Hu, V Starchenko, G Wan, EM Dufresne, Y Dong, H Liu, ...
Physical Review Letters 129 (23), 235701, 2022
9 2022 A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1− x D Wines, K Saritas, C Ataca
The Journal of Chemical Physics 155 (19), 2021
8 2021 Piezoelectric ferromagnetism in two-dimensional materials via materials screening K Saritas, S Ismail-Beigi
Physical Review B 106 (13), 134421, 2022
7 2022 Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study D Wines, K Saritas, C Ataca
The Journal of Physical Chemistry C 126 (13), 5813-5821, 2022
6 2022 A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2 D Wines, J Tiihonen, K Saritas, JT Krogel, C Ataca
The Journal of Physical Chemistry Letters 14 (14), 3553-3560, 2023
4 2023 Experimental and theoretical investigation of the formation of two-dimensional Fe silicate on Pd (111) N Doudin, K Saritas, S Ismail-Beigi, EI Altman
Journal of Vacuum Science & Technology A 39 (6), 2021
4 2021 Twisting and Rippling of a Two-Dimensional Kagome Lattice: Silica on Au (111) N Doudin, K Saritas, M Li, I Ennen, JA Boscoboinik, P Dementyev, ...
ACS Materials Letters 4 (9), 1660-1667, 2022
3 2022