Efficient Quantum Imaginary Time Evolution by Drifting Real-Time Evolution: An Approach with Low Gate and Measurement Complexity.

J Chem Theory Comput

ByteDance Research, Zhonghang Plaza, No. 43, North Third Ring West Road, Haidian District, Beijing 100089, China.

Published: July 2023

Quantum imaginary time evolution (QITE) is one of the promising candidates for finding the eigenvalues and eigenstates of a Hamiltonian on a quantum computer. However, the original proposal suffers from large circuit depth and measurements due to the size of the Pauli operator pool and Trotterization. To alleviate the requirement for deep circuits, we propose a time-dependent drifting scheme inspired by the qDRIFT algorithm [Campbell, E. 2019, 123, 070503]. We show that this drifting scheme removes the depth dependency on the size of the operator pool and converges inversely with respect to the number of steps. We further propose a deterministic algorithm that selects the dominant Pauli term to reduce the fluctuation for the ground state preparation. We also introduce an efficient measurement reduction scheme across Trotter steps that removes its cost dependence on the number of iterations. We analyze the main source of error for our scheme both theoretically and numerically. We numerically test the validity of depth reduction, convergence performance of our algorithms, and the faithfulness of the approximation for our measurement reduction scheme on several benchmark molecules. In particular, the results on the LiH molecule give circuit depths comparable to that of the advanced adaptive variational quantum eigensolver (VQE) methods while requiring much fewer measurements.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jctc.3c00071DOI Listing

Publication Analysis

Top Keywords

quantum imaginary
8
imaginary time
8
time evolution
8
operator pool
8
drifting scheme
8
measurement reduction
8
reduction scheme
8
scheme
5
efficient quantum
4
evolution drifting
4

Similar Publications

This study uses the Quantum ESPRESSO code to introduce Hubbard correction (U) to the density functional theory (DFT) in order to examine the effects of non-metals (C, F, N, and S) doping on the structural, electronic, and optical characteristics of rutile TiO. Rutile TiO is a substance that shows promise for use in renewable energy production, including fuels and solar energy, as well as environmental cleanup. Its wide bandgap, however, restricts their uses to areas with UV light.

View Article and Find Full Text PDF

The Application of Supervised Machine Learning Algorithms for Image Alignment in Multi-Channel Imaging Systems.

Sensors (Basel)

January 2025

Department of Computer-Integrated Technologies of Device Production, Faculty of Instrumentation Engineering, National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute", Beresteiskyi Ave., 37, 03056 Kyiv, Ukraine.

This study presents a method for aligning the geometric parameters of images in multi-channel imaging systems based on the application of pre-processing methods, machine learning algorithms, and a calibration setup using an array of orderly markers at the nodes of an imaginary grid. According to the proposed method, one channel of the system is used as a reference. The images from the calibration setup in each channel determine the coordinates of the markers, and the displacements of the marker centers in the system's channels relative to the coordinates of the centers in the reference channel are then determined.

View Article and Find Full Text PDF

Strongly Coupled 𝒫𝒯-Symmetric Models in Holography.

Entropy (Basel)

December 2024

Instituto de Física Teórica UAM/CSIC, Campus de Cantoblanco, c/Nicolás Cabrera 13-15, 28049 Madrid, Spain.

Non-Hermitian quantum field theories are a promising tool to study open quantum systems. These theories preserve unitarity if PT symmetry is respected, and in that case, an equivalent Hermitian description exists via the so-called Dyson map. Generically, PT-symmetric non-Hermitian theories can also feature phases where PT symmetry is broken and unitarity is lost.

View Article and Find Full Text PDF

Zintl compounds have garnered research interest due to their diverse technological applications. Utilizing first-principles calculations, we performed a systematic study of ABX (A = Li, Na, K, Rb, or Cs; B = Si, Ge, Sn, or Pb; and X = P, As, Sb, or Bi) Zintl materials with the 6 KSnSb-type structure. Notably, six ABX Zintl compounds (RbSiBi, CsSiBi, LiGeBi, KGeBi, RbGeBi, and CsGeBi) were found to have topologically nontrivial phases, as demonstrated by the invariant computed using the hybrid functional HSE06.

View Article and Find Full Text PDF

A new method to perform complete active space second-order perturbation theory on top of large active spaces optimized with full configuration quantum Monte Carlo is presented. Computing the three- and Fock-contracted four-particle density matrix from imaginary-time-averaged wave functions is found to resolve fermionic positivity violations and to ensure numerical stability. The protocol is applied to [NiFe]-hydrogenase, [CuO]-oxidase and Fe-porphyrin model systems up to 26 electrons in 27 orbitals and benchmarked against DMRG-CASPT2.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!