[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 …
[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …
structure platform designed from the ground up to emphasize code simplicity, so as to …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
[HTML][HTML] The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
Cheap and near exact CASSCF with large active spaces
We use the recently developed Heat-bath Configuration Interaction (HCI) algorithm as an
efficient active space solver to perform multiconfiguration self-consistent field calculations …
efficient active space solver to perform multiconfiguration self-consistent field calculations …
Orbital optimized unitary coupled cluster theory for quantum computer
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within
the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC …
the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC …
[HTML][HTML] NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers
We investigate fully self-consistent multiscale quantum-classical algorithms on current
generation superconducting quantum computers, in a unified approach to tackle the …
generation superconducting quantum computers, in a unified approach to tackle the …