Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session HH03: V: Quantum Simulation and Algorithms
11:30 AM–1:18 PM,
Wednesday, March 6, 2024
Room: Virtual Room 03
Sponsoring
Unit:
DQI
Chair: Zheng Shi, University of Waterloo; Lindsay Bassman Oftelie, CNR - Pisa
Abstract: HH03.00003 : Implementation of the Density-functional Theory on Quantum Computers*
11:54 AM–12:06 PM
Presenter:
Xiantao Li
(Pennsylvania State University)
Authors:
Xiantao Li
(Pennsylvania State University)
Chunhao Wang
(Penn State University)
Taehee Ko
(School of Computational Sciences, Korea Institute for Advanced Study)
Taehee Ko
(School of Computational Sciences, Korea Institute for Advanced Study)
A faithful implementation of the theory requires self-consistent calculations. However,
this effort involves repeatedly diagonalizing the Hamiltonian, for which a classical algorithm typically
requires a computational complexity that scales cubically with respect to the number of electrons.
This limits DFT’s applicability to large-scale problems with complex chemical environments and
microstructures. This article presents a quantum algorithm that has a linear scaling with respect to
the number of atoms, which is much smaller than the number of electrons. Our algorithm leverages
the quantum singular value transformation (QSVT) to generate a quantum circuit to encode the
density-matrix, and an estimation method for computing the output electron density. In addition,
we present a randomized block coordinate fixed-point method to accelerate the self-consistent field
calculations by reducing the number of components of the electron density that needs to be estimated.
*National science foundation: DMS-2111221.
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