Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
The MRCC program system: Accurate quantum chemistry from water to proteins
MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …
accurate electronic structure calculations. The suite has efficient implementations of both low …
Many-body methods for surface chemistry come of age: Achieving consensus with experiments
The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …
consequence of the advent of quantum computers, will herald a new era of chemical …
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures
The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …
performance codes that are able to take effective and efficient advantage of the most …
The MOBH35 metal–organic barrier heights reconsidered: Performance of local-orbital coupled cluster approaches in different static correlation regimes
We have revisited the MOBH35 (Metal–Organic Barrier Heights, 35 reactions) benchmark
[Iron;, Janes, J. Phys. Chem. A, 2019, 123 (17), 3761− 3781; ibid. 2019, 123, 6379–6380] for …
[Iron;, Janes, J. Phys. Chem. A, 2019, 123 (17), 3761− 3781; ibid. 2019, 123, 6379–6380] for …
A massively parallel implementation of the CCSD (T) method using the resolution-of-the-identity approximation and a hybrid distributed/shared memory parallelization …
D Datta, MS Gordon - Journal of Chemical Theory and …, 2021 - ACS Publications
A parallel algorithm is described for the coupled-cluster singles and doubles method
augmented with a perturbative correction for triple excitations [CCSD (T)] using the …
augmented with a perturbative correction for triple excitations [CCSD (T)] using the …
Accurate reduced-cost CCSD (T) energies: parallel implementation, benchmarks, and large-scale applications
L Gyevi-Nagy, M Kállay, PR Nagy - Journal of Chemical Theory …, 2021 - ACS Publications
The accurate and systematically improvable frozen natural orbital (FNO) and natural
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …