Related papers: Precise Quantum Chemistry calculations with few Sl…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
The few determinant (FED) methodology, introduced in our previous works for 1D lattices, is here adapted for the repulsive two-dimensional Hubbard model at half-filling and with finite doping fractions. Within this configuration mixing…
We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver (VQE) algorithm aims to prepare the ground state of a…
For Hamiltonian systems, simulation algorithms that exactly conserve numerical energy or pseudo-energy have seen extensive investigation. Most available methods either require the iterative solution of nonlinear algebraic equations at each…
Here we present a quantum algorithm for clustering data based on a variational quantum circuit. The algorithm allows to classify data into many clusters, and can easily be implemented in few-qubit Noisy Intermediate-Scale Quantum (NISQ)…
The Hartree-Fock approximation for bosons employs variational wave functions that are a combination of permanents. These are bosonic counterpart of the fermionic Slater determinants, but with the significant distinction that the…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
We explore a non-variational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient…
We study the ability of variational approaches based on self-consistent mean-field and beyond-mean-field methods to reproduce exact energies and electromagnetic properties of the nuclei defined within the $sd$-shell valence space using the…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…