---
title: "Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods • CBPF Index"
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**Physics Note****Published**

# **Electronic Structure and Hyperfine Properties of Molecules and Solids by Cluster Methods**

**D. Guenzburger**

1996

[**Download PDF **0.3 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb8b1/pdf) [**Contact owner**](mailto:apub@cbpf.br?subject=Electronic%20Structure%20and%20Hyperfine%20Properties%20of%20Molecules%20and%20Solids%20by%20Cluster%20Methods)

## **Publication details**

<dl>

<dt>Authors</dt>
<dd>D. Guenzburger</dd>

<dt>Type</dt>
<dd>Physics Note</dd>

<dt>Status</dt>
<dd>Published</dd>

<dt>Publication date</dt>
<dd>1996</dd>

<dt>Description</dt>
<dd>The numerical first-principles Discrete Variational method in the framework of Density Functional theory is a flexible tool to be used in the investigation of the electronic structure of large molecules, and of clusters of atoms representing solid-state systems, with or without translational symmetry. Results are presented for the nanoscale antiferromagnet &lt;math&gt;[Fe(OCH_3 (OCCH_ Cl)]_{10}\,\!&lt;/math&gt; (the "ferric wheel" molecule), the layered compounds &lt;math&gt;RENi_2B_2C\,\!&lt;/math&gt; (RE &lt;math&gt;\equiv\,\!&lt;/math&gt; rare earth), and for the metallic systems &lt;math&gt;\gamma\,\!&lt;/math&gt; -Fe and particles of &lt;math&gt;\gamma\,\!&lt;/math&gt; -Fe in a Cu matrix. Hyperfine properties are also derived from the self-consistent electron densities obtained.</dd>

<dt>Year</dt>
<dd>1996</dd>

<dt>Number</dt>
<dd>CBPF-NF-082/96</dd>

<dt>Linked to a thesis</dt>
<dd>No</dd>

<dt>Linked to a grant</dt>
<dd>No</dd>

</dl>

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```

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