The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new tool for the simulation of molecular systems. However, applications of EWF-(FCI,SQD) have so far been limited to single-point calculations, whereas the study of complex chemical processes requires the ability to explore potential energy surfaces. In this work, we demonstrate geometry optimization with EWF-(FCI,SQD), scaling our simulations to molecules as large as menthone and benzidine within the STO-3G basis set. Without fragmentation, these systems comprise 73 and 82 molecular orbitals respectively, presenting an intractable Hilbert space for conventional exact or high-level subspace solvers and establishing a clear necessity for fragmentation-based methodologies. The underlying fragment SQD simulations in the EWF-(FCI,SQD) geometry optimizations use up to 70 qubits. The resulting geometries show exceptional accuracy relative to the classical reference, with deviations below 4 picometers.
This work introduces a methodology for performing anharmonic vibrational structure calculations that can be deployed in a hybrid, quantum-classical mode and demonstrates a hybrid, quantum-classical computational workflow, in which a quantum sampling algorithm provides the seed.
R. F. Ligório, Marco Antonio Barroca, Alan C. Duriez et al.· 0 citations
The seamless integration of Density Functional Theory (DFT) with quantum variational algorithms is essential for the predictive simulation of strongly correlated materials. In this work, we present an end-to-end computational pipeline - comprising DFT geometry relaxation, non-self-consistent field (NSCF) calculations,...
An iterative projection-based embedding framework combined with VQE, in which the environment density is allowed to respond self-consistently to the refined electronic structure of the embedded subsystem described by VQE, yielding a self-consistent and reliable treatment of inter-subsystem correlation.
Hongseok Choi, Kyungmin Kim, Young Min Rhee· 0 citations
The quantum-selected configuration interaction identifies important determinantal basis functions through real-time evolution of a reference wavefunction and diagonalizing the Hamiltonian matrix in the resulting selected subspace. However, implementing the full electronic Hamiltonian on noisy quantum devices leads to r...
Suprava Sahoo, Abdul Kalam, Kenji Sugisaki et al.· 0 citations
In variational Monte Carlo (VMC) calculations of $N$-site quantum systems with arbitrary all-to-all two-body interactions, evaluating the local energy generally costs $O(N^3)$. We introduce a new framework that reduces this cost to $O(N)$ for tensor network states, capable of scalable and accurate computation of real-t...
The quantified analysis of the results identify the main sources of errors, suggest improvement directions for more accurate quantum computer applications, and demonstrate good performance for the hydrogen molecule.
Renato Olarte Hernandez, K. M. Ziems, Erik Kjellgren et al.· 1 citation· ⚡1
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