Literature DB >> 23862916

Communication: The distinguishable cluster approximation.

Daniel Kats1, Frederick R Manby.   

Abstract

We present a method that accurately describes strongly correlated states and captures dynamical correlation. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of particle distinguishability between dissociated fragments, whilst retaining the key desirable properties of particle-hole symmetry, size extensivity, invariance to rotations within the occupied and virtual spaces, and exactness for two-electron subsystems. The resulting method, called the distinguishable cluster approximation, smoothly dissociates difficult cases such as the nitrogen molecule, with the modest N(6) computational cost of CCSD. Even for molecules near their equilibrium geometries, the new model outperforms CCSD. It also accurately describes the massively correlated states encountered when dissociating hydrogen lattices, a proxy for the metal-insulator transition, and the fully dissociated system is treated exactly.

Entities:  

Year:  2013        PMID: 23862916     DOI: 10.1063/1.4813481

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  5 in total

1.  Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers?

Authors:  Dennis F Dinu; Pit Bartl; Patrick K Quoika; Maren Podewitz; Klaus R Liedl; Hinrich Grothe; Thomas Loerting
Journal:  J Phys Chem A       Date:  2022-05-09       Impact factor: 2.944

2.  FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.

Authors:  Eugenio Vitale; Giovanni Li Manni; Ali Alavi; Daniel Kats
Journal:  J Chem Theory Comput       Date:  2022-05-06       Impact factor: 6.578

3.  A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.

Authors:  Theodoros Tsatsoulis; Felix Hummel; Denis Usvyat; Martin Schütz; George H Booth; Simon S Binnie; Michael J Gillan; Dario Alfè; Angelos Michaelides; Andreas Grüneis
Journal:  J Chem Phys       Date:  2017-05-28       Impact factor: 3.488

4.  High-Level Rovibrational Calculations on Ketenimine.

Authors:  Martin Tschöpe; Benjamin Schröder; Sebastian Erfort; Guntram Rauhut
Journal:  Front Chem       Date:  2021-01-06       Impact factor: 5.221

5.  On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations.

Authors:  Dennis F Dinu; Maren Podewitz; Hinrich Grothe; Thomas Loerting; Klaus R Liedl
Journal:  Theor Chem Acc       Date:  2020-11-09       Impact factor: 1.702

  5 in total

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