Electron correlation in extended systems: Fourth-order many-body perturbation theory and density-functional methods applied to an infinite chain of hydrogen atoms

1994 ◽  
Vol 50 (20) ◽  
pp. 14791-14801 ◽  
Author(s):  
Sándor Suhai
Keyword(s):  
Perturbation Theory ◽  
Fourth Order ◽  
Electron Correlation ◽  
Density Functional ◽  
Infinite Chain ◽  
Many Body ◽  
Hydrogen Atoms ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Many Body Perturbation Theory

scholarly journals Many-Body Perturbation Theory Using the Density-Functional Concept: Beyond theGWApproximation

2005 ◽  
Vol 94 (18) ◽  
Author(s):  
Fabien Bruneval ◽  
Francesco Sottile ◽  
Valerio Olevano ◽  
Rodolfo Del Sole ◽  
Lucia Reining
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Functional Concept

scholarly journals Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

2020 ◽  
Author(s):  
Daniel Smith ◽  
Lori Burns ◽  
Andrew Simmonett ◽  
Robert Parrish ◽  
Matthew Schieber ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Quantum Chemistry ◽  
Open Source ◽  
Density Functional ◽  
Many Body ◽  
Hartree Fock ◽  
Large Numbers ◽  
Many Body Perturbation Theory ◽  
Infrastructure Project ◽  
Job Specification

<div> <div> <div> <p>Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs. </p> </div> </div> </div>

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