• Corpus ID: 211010570

# Simulating quantum chemistry in the restricted Hartree-Fock space on a qubit-based quantum computing device

@article{Elfving2020SimulatingQC,
title={Simulating quantum chemistry in the restricted Hartree-Fock space on a qubit-based quantum computing device},
author={Vincent Elfving and Jos'e A. G'amez and Christian Gogolin},
journal={arXiv: Quantum Physics},
year={2020}
}
• Published 31 January 2020
• Computer Science
• arXiv: Quantum Physics
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible. While variational quantum eigensolver (VQE) algorithms may already turn noisy intermediate scale quantum (NISQ) devices into useful machines, one has to make all efforts to use the scarce quantum resources as efficiently as possible. We combine the so-called…

## Figures from this paper

How will quantum computers provide an industrially relevant computational advantage in quantum chemistry
• Chemistry
• 2020
This work reviews the current status of quantum hardware and algorithm theory and examines whether popular claims about quantum advantage are really going to be transformative, and goes over subtle complications of quantum chemical research that tend to be overlooked in discussions involving quantum computers.
The prospects of quantum computing in computational molecular biology
• Computer Science
• 2020
The aim of this review is to introduce the promise and limitations of emerging quantum computing technologies in the areas of computational molecular biology and bioinformatics.
Quantum simulation and ground state preparation for the honeycomb Kitaev model
• Physics
• 2021
We propose a quantum protocol that allows preparing a ground state (GS) of the honeycomb Kitaev model. Our approach efficiently uses underlying symmetries and techniques from topological error
Solving nonlinear differential equations with differentiable quantum circuits
• Computer Science
• 2020
A hybrid quantum-classical workflow where DQCs are trained to satisfy differential equations and specified boundary conditions is described, and how this approach can implement a spectral method for solving differential equations in a high-dimensional feature space is shown.
Quantum Computing: Towards Industry Reference Problems
• Computer Science
ArXiv
• 2021
This article investigates quantum computing applications across the automotive value chain and identifies several high-value problems that will benefit from quantum-based approaches.
Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation
• Computer Science, Physics
Physical Review A
• 2022
This work employs directly determined pair-natural orbitals within a basis-set-free approach to lead to accurate representation of the oneand many-body parts for weakly correlated systems and explicitly illustrates how the model can be integrated into variational and projective quantum algorithms for stronger correlated systems.
Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach.
• Physics
The journal of physical chemistry letters
• 2021
This work directly determined pair-natural orbitals on the level of second-order perturbation theory results in compact qubit Hamiltonians with high numerical accuracy and demonstrates reductions in the quantum circuits through the structure of the pair- natural orbitals.
Microcanonical and finite-temperature ab initio molecular dynamics simulations on quantum computers
• Chemistry, Physics
• 2020
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure

## References

SHOWING 1-10 OF 33 REFERENCES
Quantum computational chemistry
• Physics, Chemistry
Reviews of Modern Physics
• 2020
This review presents strategies employed to construct quantum algorithms for quantum chemistry, with the goal that quantum computers will eventually answer presently inaccessible questions, for example, in transition metal catalysis or important biochemical reactions.
Tapering off qubits to simulate fermionic Hamiltonians
• Physics, Computer Science
• 2017
It is shown that encodings with a given filling fraction $\nu=N/M$ and a qubit-per-mode ratio $\eta=Q/M<1$ can be constructed from efficiently decodable classical LDPC codes with the relative distance $2\nu$ and the encoding rate $1-\eta$.
Quantum Computation and Quantum Information (10th Anniversary edition)
• Physics, Education
• 2010
Containing a wealth of figures and exercises, this well-known textbook is ideal for courses on the subject, and will interest beginning graduate students and researchers in physics, computer science, mathematics, and electrical engineering.
Quantum measurements and the Abelian Stabilizer Problem
• A. Kitaev
• Mathematics
Electron. Colloquium Comput. Complex.
• 1996
A polynomial quantum algorithm for the Abelian stabilizer problem which includes both factoring and the discrete logarithm is presented, based on a procedure for measuring an eigenvalue of a unitary operator.
PySCF: the Python‐based simulations of chemistry framework
• Computer Science
• 2018
The capabilities and design philosophy of the current version of the PySCF package are document, which is as efficient as the best existing C or Fortran‐based quantum chemistry programs.
Nature Communications 5
• 4213
• 2014
Chemical Reviews 119
• 10856
• 2019
and G
• K. Chan, “Pyscf: the pythonbased simulations of chemistry framework,”
• 2017
Entropy 21
• 1218
• 2019
Ibm opens quantum computation center in new york; brings world’s largest fleet of quantum computing systems online
• unveils new 53-qubit quantum system for broad use,” IBM website
• 2019