Quantum-capacitance simulation using gaussian-subspace aggregation

Abstract

A method for simulating a quantum-capacitance response of a material configuration comprises (a) constructing a non-interacting Hamiltonian for the material configuration based on input data; (b) computing a natural-orbitals basis for each of a plurality of parts of the material configuration under the non-interacting Hamiltonian; (c) projecting the non-interacting Hamiltonian in the natural-orbitals basis to obtain a non-interacting quantum-mechanical description for each part; (d) constructing an interacting Hamiltonian by adding an electron-interaction term to the non-interacting Hamiltonian for each of the plurality of parts; (e) for each of a plurality of representative points in a sample space of at least one tunable parameter of the material configuration, using a sums-of-Gaussians procedure to assemble a basis of Gaussian states for approximating low-energy eigenstates of the material configuration under the interacting Hamiltonian; (f) for each of a plurality of vicinities of representative points in the sample space, combining bases of Gaussian states assembled for nearby representative points to form an extended basis; and (g) forecasting the quantum-capacitance response within the sample space using the extended basis.