439 citations · 1.4k across the 47 of their papers we have counts for
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Stochastically Realized Observables for Excitonic Molecular Aggregates
Nadine C Bradbury, Chern Chuang, Arundhati P Deshmukh +4
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such sy…
Real Space Orthogonal Projector-Augmented-Wave Method
Wenfei Li, Daniel Neuhauser
The projector augmented wave (PAW) method of Blöchl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-func…
Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory
Wenjie Dou, Ming Chen, Tyler Y. Takeshita +3
We develop a range-separated stochastic resolution of identity approach for the -index electron repulsion integrals, where the larger terms (above a predefined threshold) are tr…
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
Alex J. Lee, Ming Chen, Wenfei Li +3
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experime…
Efficient Langevin dynamics for "noisy" forces
Eitam Arnon, Eran Rabani, Daniel Neuhauser +1
Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stoch…