Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene

TL;DR

This paper develops a density functional perturbation theory framework using ultrasoft pseudopotentials to calculate electric field responses, demonstrated on benzene and anthracene molecules and surfaces.

Contribution

It introduces a novel approach combining density functional perturbation theory with ultrasoft pseudopotentials for electric field applications.

Findings

Effective calculation of polarizability for molecules and slabs.

Identification of issues in periodic boundary condition evaluations.

Application to benzene and anthracene demonstrates method viability.

Abstract

We present density functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.