4 citations · 4 across the 4 of their papers we have counts for
4 papers
Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
Kota Hanasaki, Sandra Luber
We implemented ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT (RT-TDDFT) program in CP2K. We propose a new linear-response-based calculatio…
Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization
Ziwei Chai, Sandra Luber
Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target ele…
The Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver
Ziwei Chai, Sandra Luber
We propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfac…
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari +1
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy…