87 citations · 358 across the 8 of their papers we have counts for
5 papers · 1 filter
Real-time 3D analysis during electron tomography using tomviz
Jonathan Schwartz, Chris Harris, Jacob Pietryga +13
The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique is computationally bottlenecked by…
eQE 2.0: Subsystem DFT Beyond GGA Functionals
Wenhui Mi, Xuecheng Shao, Alessandro Genova +2
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients…
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
Sudheer Kumar P., Michele Pavanello
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) fe…
Nonlocal Kinetic Energy Functionals By Functional Integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the tou…
Periodic Subsystem Density-Functional Theory
Alessandro Genova, Davide Ceresoli, Michele Pavanello
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reduc…