[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Measuring electron correlation: the impact of symmetry and orbital transformations
In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …
theory, density functional theory and quantum information theory are briefly reviewed. We …
Correlation-informed permutation of qubits for reducing ansatz depth in the variational quantum eigensolver
The variational quantum eigensolver (VQE) is a method of choice to solve the electronic
structure problem for molecules on near-term gate-based quantum computers. However, the …
structure problem for molecules on near-term gate-based quantum computers. However, the …
Variational quantum eigensolver with reduced circuit complexity
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find
eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ) …
eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ) …
Two-electron reduced density matrix as the basic variable in many-electron quantum chemistry and physics
DA Mazziotti - Chemical reviews, 2012 - ACS Publications
When Schrödinger1 derived the now-famous equation bearing his name in 1925, new
possibilities emerged for the theoretical and computational prediction of energies and …
possibilities emerged for the theoretical and computational prediction of energies and …
Self-consistent-field method for correlated many-electron systems with an entropic cumulant energy
J Wang, EJ Baerends - Physical review letters, 2022 - APS
A self-consistent field method is presented within density matrix functional theory. The
computational cost for a correlated many-electron calculation is reduced to that of the self …
computational cost for a correlated many-electron calculation is reduced to that of the self …
Electronic structure calculations and the Ising Hamiltonian
Obtaining exact solutions to the Schrödinger equation for atoms, molecules, and extended
systems continues to be a “Holy Grail” problem which the fields of theoretical chemistry and …
systems continues to be a “Holy Grail” problem which the fields of theoretical chemistry and …
Orbital entanglement in bond-formation processes
The accurate calculation of the (differential) correlation energy is central to the quantum
chemical description of bond-formation and bond-dissociation processes. In order to …
chemical description of bond-formation and bond-dissociation processes. In order to …
Density matrix renormalization group with efficient dynamical electron correlation through range separation
We present a new hybrid multiconfigurational method based on the concept of range-
separation that combines the density matrix renormalization group approach with density …
separation that combines the density matrix renormalization group approach with density …
Introduction to quantum information and computation for chemistry
S Kais - Quantum information and computation for chemistry, 2014 - Wiley Online Library
This chapter surveys some of the most important recent results in quantum computation and
quantum information, with potential applications in quantum chemistry. It provides an …
quantum information, with potential applications in quantum chemistry. It provides an …