Search Results

Results 1-10 of 12
Issue DateTitleAuthor(s)
26-May-2017Dataset for A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte CarloZhao, Luning; Neuscamman, Eric
5-Oct-2017Dataset for Delayed Slater determinant update algorithms for high efficiency quantum Monte CarloMcDaniel, Tyler; D'Azevedo, Ed F.; Li, Ying Wai; Wong, Kwai; Kent, Paul R. C.
12-Dec-2017Dataset for Electronic properties of doped and defective NiO -- a Quantum Monte Carlo studyShin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; Balachandran, Janakiraman; Krogel, Jaron T.; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
21-Jun-2018Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"Benali, Anouar; Luo, Ye; Shin, Hyeondeok; Pahls, Dale; Heinonen, Olle
20-Oct-2017Size consistent excited states via algorithmic transformations between variational principlesShea, Jacqueline A. R.; Neuscamman, Eric
25-Sep-2017Dataset for Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo StudyShin, Hyeondeok; Kim, Jeongnim; Lee, Hoonkyung; Heinonen, Olle; Benali, Anouar; Kwon, Yongkyung
3-Nov-2017Dataset for Accuracy of ab initio electron correlation and electron densities in vanadium dioxideKylanpaa, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.
21-Jun-2018Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte CarloShin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle
25-Apr-2018Dataset for A Variational Approach to Optical Band GapsZhao, Luning; Neuscamman, Eric
21-Jun-2018Dataset for Nanoscale Control of Oxygen Defects and Metal−Insulator Transition in Epitaxial Vanadium DioxidesSharma, Yogesh; Balachandran, Janakiraman; Sohn, Changhee; Krogel, Jaron T.; Ganesh, Panchapakesan; Collins, Liam; Ievlev, Anton V.; Li, Qian; Gao, Xiang; Balke, Nina; Ovchinnikova, Olga S.; Kalinin, Sergei V.; Heinonen, Olle; Lee, Ho Nyung