[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 …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett… - The Journal of …, 2020 - pubs.aip.org
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
Quantum embedding method for the simulation of strongly correlated systems on quantum computers
Quantum computing has emerged as a promising platform for simulating strongly correlated
systems in chemistry, for which the standard quantum chemistry methods are either …
systems in chemistry, for which the standard quantum chemistry methods are either …
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the …
Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …
play a key role in determining their electronic absorption and relaxation processes, which …
Wavefunction embedding for molecular polaritons
F Pavošević, A Rubio - The Journal of Chemical Physics, 2022 - pubs.aip.org
Polaritonic chemistry relies on the strong light–matter interaction phenomena for altering the
chemical reaction rates inside optical cavities. To explain and understand these processes …
chemical reaction rates inside optical cavities. To explain and understand these processes …
Selected configuration interaction in a basis of cluster state tensor products
V Abraham, NJ Mayhall - Journal of Chemical Theory and …, 2020 - ACS Publications
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to
several recent developments which improve either the overall computational efficiency or …
several recent developments which improve either the overall computational efficiency or …
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …
essential to demonstrate an eventual quantum advantage of noisy-intermediate scale …
Efficient implementation of density functional theory based embedding for molecular and periodic systems using gaussian basis functions
A practical and effective implementation of density functional theory based embedding is
reported, which allows us to treat both periodic and aperiodic systems on an equal footing …
reported, which allows us to treat both periodic and aperiodic systems on an equal footing …
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments, and valence virtual spinors
Localization of molecular orbitals finds its importance in the representation of chemical
bonding (and antibonding) and in the local correlation treatments beyond mean-field …
bonding (and antibonding) and in the local correlation treatments beyond mean-field …