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Abstract Multi-dimensional direct numerical simulation (DNS) of the Schrödinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices, etc. In large-scale nanostructures, extensive computational effort needed in DNS may become prohibitive due to the high degrees of freedom (DoF). This study employs a physics-based reduced-order learning algorithm, enabled by the first principles, for simulation of the Schrödinger equation to achieve high accuracy and efficiency. The proposed simulation methodology is applied to investigate two quantum-dot structures; one operates under external electric field, and the other is influenced by internal potential variation with periodic boundary conditions. The former is similar to typical operations of nanoelectronic devices, and the latter is of interest to simulation and design of nanostructures and materials, such as applications of density functional theory. In each structure, cases within and beyond training conditions are examined. Using the proposed methodology, a very accurate prediction can be realized with a reduction in the DoF by more than 3 orders of magnitude and in the computational time by 2 orders, compared to DNS. An accurate prediction beyond the training conditions, including higher external field and larger internal potential in untrained quantum states, is also achieved. Comparison is also carried out between the physics-based learning and Fourier-based plane-wave approaches for a periodic case.
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Exploring Multiscale Quantum Media: High-Precision Efficient Numerical Solution of the Fractional Schrödinger equation, Eigenfunctions with Physical Potentials, and Fractionally-Enhanced Quantum Tunneling
Fractional evolution equations lack generally accessible and well-converged codes excepting anomalous diffusion. A particular equation of strong interest to the growing intersection of applied mathematics and quantum information science and technology is the fractional Schrödinger equation, which describes sub-and super-dispersive behavior of quantum wavefunctions induced by multiscale media. We derive a computationally efficient sixth-order split-step numerical method to converge the eigenfunctions of the FSE to arbitrary numerical precision for arbitrary fractional order derivative. We demonstrate applications of this code to machine precision for classic quantum problems such as the finite well and harmonic oscillator, which take surprising twists due to the non-local nature of the fractional derivative. For example, the evanescent wave tails in the finite well take a Mittag-Leffer-like form which decay much slower than the well-known exponential from integer-order derivative wave theories, enhancing penetration into the barrier and therefore quantum tunneling rates. We call this effect \emph{fractionally enhanced quantum tunneling}. This work includes an open source code for communities from quantum experimentalists to applied mathematicians to easily and efficiently explore the solutions of the fractional Schrödinger equation in a wide variety of practical potentials for potential realization in quantum tunneling enhancement and other quantum applications.
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- Award ID(s):
- 2125899
- PAR ID:
- 10554160
- Publisher / Repository:
- arXiv
- Date Published:
- Format(s):
- Medium: X
- Institution:
- Colorado School of Mines
- Sponsoring Org:
- National Science Foundation
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