Calculation of local spins for correlated wave functions

Literature Information

Publication Date 2010-08-02
DOI 10.1039/C004427J
Impact Factor 3.676
Authors

I. Mayer, E. Matito


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Abstract

The recent formula for decomposing the expectation value 〈Ŝ2〉 of the total spin operator for general (correlated) wave functions has been rewritten in terms of the cumulant and is realized numerically for the first time. The results confirm its conformity with the physical expectations.

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Calculation of local spins for correlated wave functions

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2010-08-02 Paper

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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