A Signals–Systems Perspective on Electronic Structure Theory
摘要
The theoretical framework that is used to predict the properties of various materials and, furthermore, also describe the electronic behavior inside the matter is coined as the Electronic Structure Theory (EST). The orthodox way of arriving at solutions from this theoretical perspective to these problems requires discrete computation at its core to solve the Schrödinger equation. In this work, a perfect crystalline material is treated as Linear and Translationally Invariant (LTI) system, thereby providing a new perspective to the well-established EST. This new perspective is validated in this work by arriving at the band structures and plotting the same for a more complex scenario of a 2D material \({\text{MoS}}_{2}\) . In addition to the band structures for the primitive cells of these respective cases, it is also demonstrated herein how the folding of these band structures in super cells can also be achieved through this perspective. Toward the end of the paper, advantages offered by the new perspective are also brought to light. To be precise, the spiking-domain computing nature of the proposed LTI-EST formalism is underlined; not only this, the computational advantage offered by the new implementation is also presented by bypassing the \(O\left( N \right)\) eigenvalue calculations. Additionally, it is also realized in this work that the process of band structure folding in super cells can be analytically traced down using the proposed formalism. Hence, this work hints at the possibility of performing materials simulation completely in the spiking-domain which would be very essential for neuromorphic computing hardware.