Computational complexity of time-dependent density functional theory

DOI10.1088/1367-2630/16/8/083035zbMATH Open1451.81188arXiv1310.1428OpenAlexW3101446193MaRDI QIDQ5143530FDOQ5143530

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)

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).

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

Recommendations

• Density functional theory and quantum computation
• Consistency of local density approximations and quantum corrections for time-dependent quantum systems
• Time-Dependent Density Functional Theory
• scientific article; zbMATH DE number 6803234
• Efficient algorithm for TD-Schrödinger equation and TD-Kohn-Sham equation

Mathematics Subject Classification ID

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

Cites Work

• Title not available (Why is that?)
• Universal Quantum Simulators
• Simulating quantum systems on a quantum computer
• Strengths and Weaknesses of Quantum Computing
• Title not available (Why is that?)
• Higher order decompositions of ordered operator exponentials
• Using quantum computers for quantum simulation
• Title not available (Why is that?)

Cited In (1)

• Toward density functional theory on quantum computers?

This page was built for publication: Computational complexity of time-dependent density functional theory

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5143530)