Intracule functional models: I. Angle-corrected correlation kernels

Literature Information

Publication Date 2007-08-13
DOI 10.1039/B709513A
Impact Factor 3.676
Authors

Elise E. Dumont, Deborah L. Crittenden, Peter M. W. Gill


View Original

Abstract

We explore the merits of applying a simple angle-dependent correction to the correlation kernel within the framework of Hartree–Fock–Wigner theory. Based on numerical results for the first eighteen atoms, we conclude that such a correction offers a significant improvement over the action kernel that we and others have explored previously.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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