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Testing the rSCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs +6
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^…
Identification of High-Dielectric Constant Compounds from Statistical Design
Abhijith Gopakumar, Koushik Pal, Chris Wolverton
The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with v…
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev +4
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Mo…