eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.
Sarai D. Folkestad,Eirik F. Kjønstad,Rolf H. Myhre,J. Andersen,Alice Balbi,Sonia Coriani,Tommaso Giovannini,Linda Goletto,Tor S. Haugland,Anders Hutcheson,Ida-Marie Høyvik,Torsha Moitra,Alexander C. Paul,Marco Scavino,Andreas S. Skeidsvoll,Åsmund H. Tveten,Henrik Koch +16 more
TLDR
The eT program as discussed by the authors is an open source electronic structure package with emphasis on coupled cluster and multilevel methods, including efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator strengths.Abstract:
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion oscillator strengths, for CCS, CC2, CCSD, and CC3. Furthermore, eT provides unique capabilities such as multilevel Hartree-Fock and multilevel CC2, real-time propagation for CCS and CCSD, and efficient CC3 oscillator strengths. With a coupled cluster code based on an efficient Cholesky decomposition algorithm for the electronic repulsion integrals, eT has similar advantages as codes using density fitting, but with strict error control. Here, we present the main features of the program and demonstrate its performance through example calculations. Because of its availability, performance, and unique capabilities, we expect eT to become a valuable resource to the electronic structure community.read more
Citations
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Real-Time Time-Dependent Electronic Structure Theory.
TL;DR: This Review discusses the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each and gives an overview of the numerical techniques used for real- time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods.
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Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
TL;DR: In this paper, the Flatiron Institute has acknowledged computing resources through UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) through Project No. NN2962k.
Journal ArticleDOI
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments.
TL;DR: Both the accuracy and consistency obtained with the second-order wave function approaches, ADC(2) and CC2, do not clearly outperform those of TD-DFT, hinting that assessing the accuracy of the latter (or selecting a specific functional) on the basis of the results of the former is not systematically a well-settled strategy.
Journal ArticleDOI
Intermolecular interactions in optical cavities: An ab initio QED study
TL;DR: In this paper, the authors investigate how strong light-matter coupling inside an optical cavity can modify intermolecular forces and illustrate the varying necessity of correlation in their description, and propose optical cavities as a novel tool to manipulate and control ground state properties.
Journal ArticleDOI
Intermolecular interactions in optical cavities: an ab initio QED study
TL;DR: It is demonstrated that electron-photon correlation is fundamental to describe intermolecular interactions in strong light-matter coupling and proposed optical cavities as a novel tool to manipulate and control ground state properties, solvent effects, and intermolescular interactions for molecules and materials.
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