| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Advances in Dielectric Materials and Electronic Devices
|
| Presentation Title |
VQE Simulation of Van Der Walls Materials |
| Author(s) |
Matthew Trippy, Amar Bhalla, Ruyan Guo |
| On-Site Speaker (Planned) |
Matthew Trippy |
| Abstract Scope |
Variational Quantum Eigensolver (VQE) techniques have shown promise in improving the efficiency and accuracy of quantum chemistry simulations, including Density Functional Theory (DFT) calculations for electronic structures. While the use of necessary quantum compute resources has been limited by available qubit capabilities, these limitations are becoming less problematic. When the author first researched VQE methods, availability of no more than 16 qubit resources was possible. Recently, multi-hundred qubit resources are accessible to support necessary calculations for an improved model of the electronic structure of Moire modulation of Van Der Walls nanomaterials such as Hexagonal Boron Nitride (hBN). While the continued growth of available qubits may be necessary to produce accurate simulation of electronic properties of these nanomaterials, this paper establishes improved structured calculations and data pipeline to show the VQE approach as a promising capability. Further, as expanding capabilities become available, specific challenges are identified with estimates of required qubit resources to overcome these challenges. |