<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>0370-3908</journal-id>
<journal-title><![CDATA[Revista de la Academia Colombiana de Ciencias Exactas, Físicas y Naturales]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. acad. colomb. cienc. exact. fis. nat.]]></abbrev-journal-title>
<issn>0370-3908</issn>
<publisher>
<publisher-name><![CDATA[Academia Colombiana de Ciencias Exactas, Físicas y Naturales]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0370-39082020000100269</article-id>
<article-id pub-id-type="doi">10.18257/raccefyn.960</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Towards a density functional theory of molecular fragments. What is the shape of atoms in molecules?]]></article-title>
<article-title xml:lang="es"><![CDATA[Hacia una teoría de funcionales de la densidad de fragmentos moleculares. ¿Cuál es la forma de los átomos en las moléculas?]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Chávez]]></surname>
<given-names><![CDATA[Victor H.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Wasserman]]></surname>
<given-names><![CDATA[Adam]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Purdue University Department of Chemistry ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>USA</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Purdue University Department of Physics and Astronomy ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>USA</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2020</year>
</pub-date>
<volume>44</volume>
<numero>170</numero>
<fpage>269</fpage>
<lpage>279</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_arttext&amp;pid=S0370-39082020000100269&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_abstract&amp;pid=S0370-39082020000100269&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.co/scielo.php?script=sci_pdf&amp;pid=S0370-39082020000100269&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In some sense, quantum mechanics solves all the problems in chemistry: The only thing one has to do is solve the Schrödinger equation for the molecules of interest. Unfortunately, the computational cost of solving this equation grows exponentially with the number of electrons and for more than ~100 electrons, it is impossible to solve it with chemical accuracy (~ 2 kcal/mol). The Kohn-Sham (KS) equations of density functional theory (DFT) allow us to reformulate the Schrödinger equation using the electronic probability density as the central variable without having to calculate the Schrödinger wave functions. The cost of solving the Kohn-Sham equations grows only as N3, where N is the number of electrons, which has led to the immense popularity of DFT in chemistry. Despite this popularity, even the most sophisticated approximations in KS-DFT result in errors that limit the use of methods based exclusively on the electronic density. By using fragment densities (as opposed to total densities) as the main variables, we discuss here how new methods can be developed that scale linearly with N while providing an appealing answer to the subtitle of the article: What is the shape of atoms in molecules?]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen En cierta forma, la mecánica cuántica da solución a todos los problemas de la química, lo único que hay que hacer es resolver las ecuaciones de Schrödinger para las moléculas de interés. Desafortunadamente, el costo computacional de resolver estas ecuaciones crece exponencialmente con el número de electrones y para más de ~100 electrones resulta imposible resolverlas con precisión química (~2 kcal/mol). Las ecuaciones de Kohn-Sham (KS) de la teoría del funcional de la densidad (density functional theory, DFT) permiten reformular las ecuaciones de Schrödinger usando la densidad de probabilidad electrónica como la variable central sin necesidad de calcular las funciones de onda de Schrödinger. El costo de resolver las ecuaciones de Kohn-Sham solo crece como N  3 , donde N es el número de electrones, lo que ha llevado a la inmensa popularidad de la DFT en química. A pesar de esta popularidad, incluso las aproximaciones más sofisticadas de las KS-DFT llevan a errores que limitan el uso de métodos basados exclusivamente en la densidad electrónica. En este artículo se discute cómo pueden desarrollarse nuevos métodos que escalen linealmente con N usando densidades de fragmentos como las variables principales en lugar de densidades totales, así como la forma en que estos métodos proveen una respuesta atractiva a la pregunta del subtítulo: ¿cuál es la forma de los átomos en las moléculas?]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Density functionals]]></kwd>
<kwd lng="en"><![CDATA[Electronic structure]]></kwd>
<kwd lng="en"><![CDATA[Chemical reactivity]]></kwd>
<kwd lng="es"><![CDATA[Funcionales de la densidad]]></kwd>
<kwd lng="es"><![CDATA[Estructura electrónica]]></kwd>
<kwd lng="es"><![CDATA[Reactividad química]]></kwd>
</kwd-group>
</article-meta>
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