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[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] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
[HTML][HTML] The ORCA quantum chemistry program package
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
Quantum algorithms for quantum chemistry and quantum materials science
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …
a technology that has captured the imagination of the scientific world. While for many years …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
Quantum computational chemistry
One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …
classically intractable chemistry problems. This may help to answer unresolved questions …
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 …
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 …