Episode 120: Computational Chemistry Part 2 The Science Of Everything podcast

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Episode 120: Computational Chemistry Part 2

2+ y ago 1:13:01

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Innhold levert av James Fodor. Alt podcastinnhold, inkludert episoder, grafikk og podcastbeskrivelser, lastes opp og leveres direkte av James Fodor eller deres podcastplattformpartner. Hvis du tror at noen bruker det opphavsrettsbeskyttede verket ditt uten din tillatelse, kan du følge prosessen skissert her https://no.player.fm/legal.

Building on the previous discussion of Hartree-Fock Theory, I discuss the inclusion of basis functions to produce the Roothaan equations, and the method of solving these using self-consistent field methods. I then provide an introduction into techniques to incorporate electron correlation by adding Slater determinants, focusing on the Configuration Interaction method. I then provide a brief overview of semi-empirical methods, Density Functional Theory, and molecular mechanics. Recommended pre-listening is Episode 119: Computational Chemistry Part 1.

If you enjoyed the podcast please consider supporting the show by making a PayPal donation or becoming a Patreon supporter.

https://www.patreon.com/jamesfodor

https://www.paypal.me/ScienceofEverything

… continue reading

167 episoder

#Natural Sciences #James Fodor #Science #Social Sciences

Artwork

Episode 120: Computational Chemistry Part 2

The Science of Everything Podcast

2,804 subscribers

published 2+ y ago

Del

MP3•Episoder hjem

Innhold levert av James Fodor. Alt podcastinnhold, inkludert episoder, grafikk og podcastbeskrivelser, lastes opp og leveres direkte av James Fodor eller deres podcastplattformpartner. Hvis du tror at noen bruker det opphavsrettsbeskyttede verket ditt uten din tillatelse, kan du følge prosessen skissert her https://no.player.fm/legal.

Building on the previous discussion of Hartree-Fock Theory, I discuss the inclusion of basis functions to produce the Roothaan equations, and the method of solving these using self-consistent field methods. I then provide an introduction into techniques to incorporate electron correlation by adding Slater determinants, focusing on the Configuration Interaction method. I then provide a brief overview of semi-empirical methods, Density Functional Theory, and molecular mechanics. Recommended pre-listening is Episode 119: Computational Chemistry Part 1.

If you enjoyed the podcast please consider supporting the show by making a PayPal donation or becoming a Patreon supporter.

https://www.patreon.com/jamesfodor

https://www.paypal.me/ScienceofEverything

… continue reading

167 episoder

#Natural Sciences #James Fodor #Science #Social Sciences

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