4 papers
An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K
Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai +3
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its applicati…
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…
Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware Interface
Ziwei Chai, Sandra Luber
In the self-consistent continuum solvation (SCCS) approach ( 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface function…