Anion Stabilization in Electrostatic Environments

Electronic structure calculations in arbitrary electrostatic environments

“…An implementation of the CheESE scheme in a real-space density functional code OC-TOPUS was presented in a parallel paper. 48 The new code presented here is implemented as a stand-alone library that can be easily interfaced to quantum chemistry packages employing Gaussian-type basis sets (see more details below). As in the PCM, we partition our problem into two components, analogous to solute and solvent, which we call system and environment, respectively.…”

“…In our parallel paper, 48 where we also explore the stability of the benzene anion between two metallic plates, we estimate the energy required to charge the plates with induced charge. However, this energy is computed after the system's electron density has converged and does not influence the solution of the system Hamiltonian.…”

“…48 However, the full potential, es (r), has many undesirable properties from an algorithmic perspective. In particular, even if we subtract out v nuc (r), the potential is still highly "spiked" near the nuclei and is therefore very difficult to represent accurately and efficiently using a grid-based numerical solver.…”

“…This is similar to the studies we performed in our previous paper. 48 Our intention is that the open-source library can be extended to other relevant geometries as required.…”

“…We argue that this is approximately the case in many nano-electronic devices. Recently, our group published a parallel paper 48 where we used the same model, implemented inside the OCTOPUS 49 code, to study the stabilization of the benzene anion between two charged plates. Our intentions in this paper are therefore threefold: first, to describe the theoretical background of the model in more detail; second, to explore a systematic set of test applications; and third, to meet the technical challenge of implementing the framework as a simple library that can be used in conjunction with conventional electronic structure codes, which expand the wavefunction or electron density in a Gaussian-type basis set.…”