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Computational Chemistry from Laptop to HPC: A notebook exploration of quantum chemistry
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3770-9780
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-9883-3569
Nicolaus Copernicus University, Torun.ORCID iD: 0000-0003-1671-8298
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-4219-0036
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2022 (English)Book (Other academic)
Abstract [en]

Quantum chemistry is a powerful tool. It is now possible to model complex chemical processes even on a laptop getting insights into matter at its fundamental scale.

But quantum chemistry is also very complex. Answering a chemical question requires selecting parameters among a wide variety of choices. Choosing a model system, an electronic structure method, a basis set, a set of properties, and a wide array of parameters which can affect the results in small but sometimes meaningful way… It can be a very daunting task, even for veterans of the field.

Similarly, for those who wish to get a deeper understanding of a method, going through the pages of equation often riddled with inconsistent notations and formulations is very challenging. And at the end, the link between the equation and the computer implementation found in existing softwares can be vague at best.

We believe that a core issue is that humans are not good at learning in abstract terms. We can get very far with a lecture or a textbook, but we will never build as much intuition about how a clock work as by simply breaking one apart and rebuilding it from scratch.

This is exactly the aim of this page, allowing a hands-on approach to computational chemistry. Together we will dismantle the black box that a computational chemistry code often seems to be, go through all the cogs and gears, and build back together some of the main computational methods of modern computational chemistry. We will do this by presenting the underlying equations, all expressed with consistent notations, as well as by suggesting a simple python implementation, to really display in action how the theory is implemented into a practical tool. Additionally, we will put these methods in context by showing how they can be used to address concrete chemical questions, discussing the strengths and weaknesses of each method and how to best use them to solve practical problems.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2022, 1.
Keywords [en]
theoretical chemistry; spectroscopy; computational chemistry; molecular physics
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
URN: urn:nbn:se:kth:diva-316346DOI: 10.30746/978-91-988114-0-7ISBN: 978-91-988114-0-7 (electronic)OAI: oai:DiVA.org:kth-316346DiVA, id: diva2:1687462
Note

QC 20220819

Available from: 2022-08-15 Created: 2022-08-15 Last updated: 2022-11-11Bibliographically approved

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Fransson, ThomasDelcey, Mickael G.Brumboiu, Iulia E.Hodecker, ManuelLi, XinRinkevicius, ZilvinasNorman, Patrick

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Fransson, ThomasDelcey, Mickael G.Brumboiu, Iulia E.Hodecker, ManuelLi, XinRinkevicius, ZilvinasDreuw, AndreasRhee, Young MinNorman, Patrick
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Theoretical Chemistry and Biology
Theoretical Chemistry

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