We develop a variational wave function for the ground state of a one-dimensional bosonic lattice gas. The variational theory is initially developed for the quantum rotor model and later on extended to the Bose- Hubbard model. This theory is compared with quasi-exact numerical results obtained by Density Matrix Renormalization Group (DMRG) studies and with results from other analytical approximations. Our approach accurately gives local properties for strong and weak interactions, and it also describes the crossover from the superfluid phase to the Mott-insulator phase.
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http://dx.doi.org/10.1364/opex.12.000042 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, United States.
Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this work, we present the first quantum simulation of conical intersections (CIs) in a biomolecule, cytosine, using a superconducting quantum computer. We apply the contracted quantum eigensolver (CQE)─with comparisons to conventional variational quantum deflation (VQD)─to compute the near-degenerate ground and excited states associated with the conical intersection, a key feature governing the photostability of DNA and RNA.
View Article and Find Full Text PDFMolecules
December 2024
Grupo de Informação Quântica e Física Estatística, Centro de Ciências Exatas e das Tecnologias, Universidade Federal do Oeste da Bahia, Campus Reitor Edgard Santos, Rua Bertioga, 892, Morada Nobre I, Barreiras 47810-059, BA, Brazil.
The Variational Quantum Eigensolver (VQE) is a hybrid algorithm that combines quantum and classical computing to determine the ground-state energy of molecular systems. In this context, this study applies VQE to investigate the ground state of protocatechuic acid, analyzing its performance with various Ansatzes and active spaces. Subsequently, all VQE results were compared to those obtained with the CISD and FCI methods.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, United States.
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born-Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system.
View Article and Find Full Text PDFEntropy (Basel)
November 2024
Beijing Academy of Quantum Information Sciences, Beijing 100193, China.
Variational quantum algorithms (VQAs) have shown strong evidence to gain provable computational advantages in diverse fields such as finance, machine learning, and chemistry. However, the heuristic ansatz exploited in modern VQAs is incapable of balancing the trade-off between expressivity and trainability, which may lead to degraded performance when executed on noisy intermediate-scale quantum (NISQ) machines. To address this issue, here, we demonstrate the first proof-of-principle experiment of applying an efficient automatic ansatz design technique, i.
View Article and Find Full Text PDFNPJ Comput Mater
December 2024
Department of Chemistry, University of Zurich, Winterthurerstrasse 190, Zurich, 8057 Switzerland.
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion algorithm are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian. The application of this scheme to study localized electronic states in materials is showcased through the accurate prediction of the optical properties of the neutral oxygen vacancy in magnesium oxide (MgO).
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