Computational complexity of time-dependent density functional theory

DOI10.1088/1367-2630/16/8/083035MaRDI QIDQ5143530zbMATHOpenAlexFDO

Authors James D. Whitfield, Man-Hong Yung, David G. Tempel, S. Boixo, Alán Aspuru-Guzik

Publication date 12 January 2021

Published in New Journal of Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1310.1428

Mathematics Subject Classification ID

Quantum computation (81P68) Many-body theory; quantum Hall effect (81V70)

Abstract: Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn-Sham system), which can reproduce the one-electron reduced probability density of the actual system. We build upon these works and show that on the interior of the domain of existence, the Kohn-Sham system can be efficiently obtained given the time-dependent density. Since a quantum computer can efficiently produce such time-dependent densities, we present a polynomial time quantum algorithm to generate the time-dependent Kohn-Sham potential with controllable error bounds. As a consequence, in contrast to the known intractability result for ground state density functional theory (DFT), the computation of the necessary time-dependent potentials given the initial state is in the complexity class described by bounded error quantum computation in polynomial time (BQP).

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(3)

• Toward density functional theory on quantum computers?
• Density functional theory and quantum computation
• A mathematical analysis of the adiabatic Dyson equation from time-dependent density functional theory

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