Différences entre les versions de « CTTC School 2019 »
| Ligne 46 : | Ligne 46 : | ||
===Juan E. Peralta=== | ===Juan E. Peralta=== | ||
| + | |||
| + | ''Electronic Structure Calculations with Periodic Boundary Conditions'' | ||
| + | |||
[[File:pdf.png]][[Media:School_Peralta.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:School_Peralta.pdf|<big>Slides.pdf</big>]] | ||
===Verònica Postils=== | ===Verònica Postils=== | ||
| + | |||
| + | ''Essentials of Computational Reactivity'' | ||
| + | |||
[[File:pdf.png]][[Media:Slides_CTTC_Veronica.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:Slides_CTTC_Veronica.pdf|<big>Slides.pdf</big>]] | ||
===Eloy Ramos-Cordoba=== | ===Eloy Ramos-Cordoba=== | ||
| + | |||
| + | ''Characterizing Unpaired Electrons in Molecular Systems'' | ||
| + | |||
[[File:pdf.png]][[Media:ramos-school.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:ramos-school.pdf|<big>Slides.pdf</big>]] | ||
===Pedro Salvador=== | ===Pedro Salvador=== | ||
| − | ''Atomic partitioning schemes for wavefunction analysis | + | |
| − | and effective atomic orbitals'' | + | ''Atomic partitioning schemes for wavefunction analysis and effective atomic orbitals'' |
In this lecture we will review the fundamental differences between the so-called Hilbert-space and real-space analyses of the wavefunction. We will critically compare different real-space atomic partitionings currently used in the literature. We will also introduce the concept of effective atomic orbitals, which permit to establish a link between both Hilbert-space and real-spacen analysis. finally we will illustrate their usefulness by showing how they can be used to derive oxidations states from first principles. | In this lecture we will review the fundamental differences between the so-called Hilbert-space and real-space analyses of the wavefunction. We will critically compare different real-space atomic partitionings currently used in the literature. We will also introduce the concept of effective atomic orbitals, which permit to establish a link between both Hilbert-space and real-spacen analysis. finally we will illustrate their usefulness by showing how they can be used to derive oxidations states from first principles. | ||
| Ligne 63 : | Ligne 72 : | ||
===Alberto Vela === | ===Alberto Vela === | ||
| + | |||
| + | ''Jjj'' | ||
| + | |||
[[File:pdf.png]][[Media:Schoolcttc2019-avela.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:Schoolcttc2019-avela.pdf|<big>Slides.pdf</big>]] | ||
===Joel Yuen-Zhou === | ===Joel Yuen-Zhou === | ||
[[File:pdf.png]][[Media:Curso_sin_notas.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:Curso_sin_notas.pdf|<big>Slides.pdf</big>]] | ||
Version du 30 juin 2019 à 16:58
<<< CTTC 2019 School main page
Paul Ayers
Varinia Bernales
An Introduction to Multiconfigurational Wave Function Theory
In this lecture, we will cover the fundamentals and applications of multireference wave function theory. We will review interesting applications in which multireference methods can be applied, including the electronic structure characterization of complexes and the proper selection of active spaces. Additional comparisons between multireference methods and density functional theory, together with their advantages and limitations will be discussed.
Mónica Calatayud
Modelling Surfaces: models and applications
Carla Calvó y Ferran Feixas
Molecular Mechanics and Molecular Dynamics Simulations
Daniel Finkelstein-Shapiro
Introduction to Quantum Open Systems
Slides updated!
José Luís Gázquez
Density Functional Theory of Atoms and Molecules
Ángel Martín Pendás
Chemical bonding in real (or position) space: the quantum theory of atoms in molecules and beyond
Juan E. Peralta
Electronic Structure Calculations with Periodic Boundary Conditions
Verònica Postils
Essentials of Computational Reactivity
Eloy Ramos-Cordoba
Characterizing Unpaired Electrons in Molecular Systems
Pedro Salvador
Atomic partitioning schemes for wavefunction analysis and effective atomic orbitals
In this lecture we will review the fundamental differences between the so-called Hilbert-space and real-space analyses of the wavefunction. We will critically compare different real-space atomic partitionings currently used in the literature. We will also introduce the concept of effective atomic orbitals, which permit to establish a link between both Hilbert-space and real-spacen analysis. finally we will illustrate their usefulness by showing how they can be used to derive oxidations states from first principles.
Alberto Vela
Jjj