Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
Even more efficient quantum computations of chemistry through tensor hypercontraction
We describe quantum circuits with only O~(N) Toffoli complexity that block encode the
spectra of quantum chemistry Hamiltonians in a basis of N arbitrary (eg, molecular) orbitals …
spectra of quantum chemistry Hamiltonians in a basis of N arbitrary (eg, molecular) orbitals …
Quantum computing enhanced computational catalysis
The quantum computation of electronic energies can break the curse of dimensionality that
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …
plagues many-particle quantum mechanics. It is for this reason that a universal quantum …
[HTML][HTML] Quantum chemistry simulation of ground-and excited-state properties of the sulfonium cation on a superconducting quantum processor
The computational description of correlated electronic structure, and particularly of excited
states of many-electron systems, is an anticipated application for quantum devices. An …
states of many-electron systems, is an anticipated application for quantum devices. An …
[HTML][HTML] Low rank representations for quantum simulation of electronic structure
The quantum simulation of quantum chemistry is a promising application of quantum
computers. However, for N molecular orbitals, the O (N 4) gate complexity of performing …
computers. However, for N molecular orbitals, the O (N 4) gate complexity of performing …
Quantum filter diagonalization with compressed double-factorized hamiltonians
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach
for hybrid quantum-classical solution of the time-independent electronic Schrödinger …
for hybrid quantum-classical solution of the time-independent electronic Schrödinger …
Some recent developments in auxiliary-field quantum Monte Carlo for real materials
H Shi, S Zhang - The Journal of chemical physics, 2021 - pubs.aip.org
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method
for correlated many-electron systems, which is being increasingly applied in lattice models …
for correlated many-electron systems, which is being increasingly applied in lattice models …
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo …
The bond dissociation energies of a set of 44 3 d transition metal-containing diatomics are
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a …
Say no to optimization: A nonorthogonal quantum eigensolver
A balanced description of both static and dynamic correlations in electronic systems with
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …