Related papers: Quantum simulation of electronic structure with a …
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond 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 suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
Correlated electron materials, such as superconductors and magnetic materials, are regarded as fascinating targets in quantum computing. However, the quantitative resources, specifically the number of quantum gates and qubits, required to…
Application of current and near-term quantum hardware to the electronic structure problem is highly limited by qubit counts, coherence times, and gate fidelities. To address these restrictions within the variational quantum eigensolver…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
Digital-analog quantum computation aims to reduce the currently infeasible resource requirements needed for near-term quantum information processing by replacing sequences of one- and two-qubit gates with a unitary transformation generated…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
Digital quantum simulation has broad applications in approximating unitary evolution of Hamiltonians. In practice, many simulation tasks for quantum systems focus on quantum states in the low-energy subspace instead of the entire Hilbert…
The Fermi-Hubbard model, a fundamental framework for studying strongly correlated phenomena could significantly benefit from quantum simulations when exploring non-trivial settings. However, simulating this problem requires twice as many…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…