307 citations · 387 across the 6 of their papers we have counts for
6 papers
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
Fixed-Node Diffusion Monte Carlo of Lithium Systems
Kevin Rasch, Lubos Mitas
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calc…
Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints
Olexandr Isayev, Denis Fourches, Eugene N. Muratov +4
As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge…
Fixed-node errors in quantum Monte Carlo: interplay of electron density and node nonlinearities
Kevin M. Rasch, Shuming Hu, Lubos Mitas
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in q…
Many-body nodal hypersurface and domain averages for correlated wave functions
Shuming Hu, Kevin Rasch, Lubos Mitas
We outline the basic notions of nodal hypersurface and domain averages for antisymmetric wave functions. We illustrate their properties and analyze the results for a few electron e…
Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo
Kevin Rasch, Lubos Mitas
We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electr…