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<h1 id="domain-atomistic">domain-atomistic</h1>
<p>Documentation of <a
href="http://emmo.info/domain-atomistic#">http://emmo.info/domain-atomistic#</a></p>
<h2 id="relations">Relations</h2>
<h3
id="haseigenvalue-42812fef-145a-56e9-9c18-72bd32214455">hasEigenvalue
{#42812fef-145a-56e9-9c18-72bd32214455}</h3>
<p><strong>IRI:</strong> <a
href="#42812fef-145a-56e9-9c18-72bd32214455">http://emmo.info/domain-atomistic#42812fef-145a-56e9-9c18-72bd32214455</a></p>
<p><strong>elucidation:</strong> Relates a mathematical (or physical)
operator to its eigenvalue.</p>
<p><strong>prefLabel:</strong> hasEigenvalue</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://www.w3.org/2002/07/owl#ObjectProperty">ObjectProperty</a></li>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_e1097637_70d2_4895_973f_2396f04fa204">hasProperty</a></li>
<li>domain <a
href="http://emmo.info/emmo#EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa">MathematicalOperator</a></li>
</ul>
<h2 id="classes">Classes</h2>
<h3
id="chargedensity-513b1e52-5e37-5ba0-b4cc-89369f9b41c5">ChargeDensity
{#513b1e52-5e37-5ba0-b4cc-89369f9b41c5}</h3>
<p><strong>IRI:</strong> <a
href="#513b1e52-5e37-5ba0-b4cc-89369f9b41c5">http://emmo.info/domain-atomistic#513b1e52-5e37-5ba0-b4cc-89369f9b41c5</a></p>
<p><strong>elucidation:</strong> Electric charge per volume.</p>
<p><strong>prefLabel:</strong> ChargeDensity</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_2946d40b_24a1_47fa_8176_e3f79bb45064">ISQDerivedQuantity</a></li>
</ul>
<h3
id="chargedensitydimension-21c6ff70-4800-555e-b642-74ba2aaeb039">ChargeDensityDimension
{#21c6ff70-4800-555e-b642-74ba2aaeb039}</h3>
<p><strong>IRI:</strong> <a
href="#21c6ff70-4800-555e-b642-74ba2aaeb039">http://emmo.info/domain-atomistic#21c6ff70-4800-555e-b642-74ba2aaeb039</a></p>
<p><strong>elucidation:</strong> Physical dimensionality of charge
density.</p>
<p><strong>prefLabel:</strong> ChargeDensityDimension</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_9895a1b4_f0a5_4167_ac5e_97db40b8bfcc">PhysicalDimension</a></li>
<li>equivalent_to <a
href="http://emmo.info/emmo#EMMO_23b579e1_8088_45b5_9975_064014026c42">hasSymbolData</a>
value ‘<a href="T+1%20L-3%20M0%20I+1%20Θ0%20N0%20J0">T+1 L-3 M0 I+1 Θ0
N0 J0</a>’</li>
</ul>
<h3
id="densityfunctionaltheory-83a69cf2-00c1-58b8-915b-76cb3549890a">DensityFunctionalTheory
{#83a69cf2-00c1-58b8-915b-76cb3549890a}</h3>
<p><strong>IRI:</strong> <a
href="#83a69cf2-00c1-58b8-915b-76cb3549890a">http://emmo.info/domain-atomistic#83a69cf2-00c1-58b8-915b-76cb3549890a</a></p>
<p><strong>elucidation:</strong> An efficient computional method for
solving the many-electron (time-independent) Schrödinger equation.</p>
<p><strong>prefLabel:</strong> DensityFunctionalTheory</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_6eca09be_17e9_445e_abc9_000aa61b7a11">ElectronicModel</a></li>
</ul>
<h3 id="hamiltonian-42244404-98d1-582a-8fc0-3cdd2a9b3df6">Hamiltonian
{#42244404-98d1-582a-8fc0-3cdd2a9b3df6}</h3>
<p><strong>IRI:</strong> <a
href="#42244404-98d1-582a-8fc0-3cdd2a9b3df6">http://emmo.info/domain-atomistic#42244404-98d1-582a-8fc0-3cdd2a9b3df6</a></p>
<p><strong>elucidation:</strong> An operator corresponding to the sum of
the kinetic energies plus the potential energies for all the particles
in the system.</p>
<p><strong>prefLabel:</strong> Hamiltonian</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="#08fd7117-66ac-5b6d-b65e-34a826675877">PhysicalOperator</a></li>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_6f5af708_f825_4feb_a0d1_a8d813d3022b">Object</a></li>
<li><a href="#42812fef-145a-56e9-9c18-72bd32214455">hasEigenvalue</a>
some <a
href="http://emmo.info/emmo#EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2">Energy</a></li>
</ul>
<h3 id="b65fe3b6-8477-5508-a066-2f7edcf25126">KohnShamEquation</h3>
<p><strong>IRI:</strong> <a
href="#b65fe3b6-8477-5508-a066-2f7edcf25126">http://emmo.info/domain-atomistic#b65fe3b6-8477-5508-a066-2f7edcf25126</a></p>
<p><strong>elucidation:</strong> The Schrödinger equation for a fictious
“Kohn-Sham” system of non-interacting electrons that generates the same
charge density as the real interacting system.</p>
<p><strong>prefLabel:</strong> KohnShamEquation</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="#acaafcb6-b65f-5996-93ed-2f486f5f2b30">TimeIndependentSchrodingerEquation</a></li>
<li><a
href="http://emmo.info/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe">hasSpatialDirectPart</a>
some <a
href="#513b1e52-5e37-5ba0-b4cc-89369f9b41c5">ChargeDensity</a></li>
</ul>
<h3
id="physicaloperator-08fd7117-66ac-5b6d-b65e-34a826675877">PhysicalOperator
{#08fd7117-66ac-5b6d-b65e-34a826675877}</h3>
<p><strong>IRI:</strong> <a
href="#08fd7117-66ac-5b6d-b65e-34a826675877">http://emmo.info/domain-atomistic#08fd7117-66ac-5b6d-b65e-34a826675877</a></p>
<p><strong>elucidation:</strong> A mathematical operator with a physical
interpretation.</p>
<p><strong>prefLabel:</strong> PhysicalOperator</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa">MathematicalOperator</a></li>
</ul>
<h3 id="c4dd4450-cc80-5de4-a8d6-db0651115a2c">SchrodingerEquation</h3>
<p><strong>IRI:</strong> <a
href="#c4dd4450-cc80-5de4-a8d6-db0651115a2c">http://emmo.info/domain-atomistic#c4dd4450-cc80-5de4-a8d6-db0651115a2c</a></p>
<p><strong>elucidation:</strong> A linear partial differential equation
describing the wave function of a quantum-mechanical system.</p>
<p>The exact form of the Schrödinger equation depends on the physical
situation. The most general form is the time-dependent Schrödinger
equation.</p>
<p><strong>prefLabel:</strong> SchrodingerEquation</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_27c5d8c6_8af7_4d63_beb1_ec37cd8b3fa3">PhysicsEquation</a></li>
<li><a
href="http://emmo.info/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe">hasSpatialDirectPart</a>
some <a
href="#df750ce7-fda1-5e9b-ba32-db96ec170577">WaveFunction</a></li>
<li><a
href="http://emmo.info/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe">hasSpatialDirectPart</a>
some <a
href="#42244404-98d1-582a-8fc0-3cdd2a9b3df6">Hamiltonian</a></li>
<li><a
href="http://emmo.info/emmo#EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe">hasSpatialDirectPart</a>
some <a
href="http://emmo.info/emmo#EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2">Energy</a></li>
</ul>
<h3
id="fac61002-4a3d-5810-a430-ad5dad69c9a0">TimeDependentSchrodingerEquation</h3>
<p><strong>IRI:</strong> <a
href="#fac61002-4a3d-5810-a430-ad5dad69c9a0">http://emmo.info/domain-atomistic#fac61002-4a3d-5810-a430-ad5dad69c9a0</a></p>
<p><strong>elucidation:</strong> The full time-dependent Schrödinger
equation.</p>
<p><strong>prefLabel:</strong> TimeDependentSchrodingerEquation</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="#c4dd4450-cc80-5de4-a8d6-db0651115a2c">SchrodingerEquation</a></li>
</ul>
<h3
id="acaafcb6-b65f-5996-93ed-2f486f5f2b30">TimeIndependentSchrodingerEquation</h3>
<p><strong>IRI:</strong> <a
href="#acaafcb6-b65f-5996-93ed-2f486f5f2b30">http://emmo.info/domain-atomistic#acaafcb6-b65f-5996-93ed-2f486f5f2b30</a></p>
<p><strong>elucidation:</strong> If the external potential does not
depende on time, the Schrödinger equation can be reduced to this
time-independent form.</p>
<p><strong>prefLabel:</strong> TimeIndependentSchrodingerEquation</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="#c4dd4450-cc80-5de4-a8d6-db0651115a2c">SchrodingerEquation</a></li>
</ul>
<h3 id="df750ce7-fda1-5e9b-ba32-db96ec170577">WaveFunction</h3>
<p><strong>IRI:</strong> <a
href="#df750ce7-fda1-5e9b-ba32-db96ec170577">http://emmo.info/domain-atomistic#df750ce7-fda1-5e9b-ba32-db96ec170577</a></p>
<p><strong>elucidation:</strong> A mathematical description of the
quantum state of an isolated quantum system. A wave function is a
function of the degrees of freedom corresponding to some maximal set of
commuting observables. Once such a representation is chosen, the wave
function can be derived from the quantum state.</p>
<p><strong>prefLabel:</strong> WaveFunction</p>
<p><strong>Subclass of:</strong></p>
<ul>
<li>is_a <a
href="http://emmo.info/emmo#EMMO_a66427d1_9932_4363_9ec5_7d91f2bfda1e">ISQDimensionlessQuantity</a></li>
</ul>
<h2 id="individuals">Individuals</h2>
<h1 id="appendix">Appendix</h1>
<h2 id="relation-taxonomies">Relation taxonomies</h2>
<h3 id="taxonomy-of-haseigenvalue.">Taxonomy of hasEigenvalue.</h3>
<figure>
<img src="././genfigs/hasEigenvalue.svg" width="103"
alt="Taxonomy of hasEigenvalue." />
<figcaption aria-hidden="true">Taxonomy of hasEigenvalue.</figcaption>
</figure>
<h2 id="class-taxonomies">Class taxonomies</h2>