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[[School_CTTC_2019|<<< CTTC 2019 School main page]]
 
[[School_CTTC_2019|<<< CTTC 2019 School main page]]
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===Paul Ayers===
 +
 +
''HORTON & Chemtools''
 +
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[[File:pdf.png]][[Media:Chemtoolsquito.pdf|<big>Slides.pdf</big>]]
 +
  
 
===Varinia Bernales===
 
===Varinia Bernales===
Ligne 6 : Ligne 14 :
  
 
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.
 
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.
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[[File:pdf.png]][[Media:Cttc_2019_quito_vb.pdf|<big>Slides.pdf</big>]]
  
 
===Mónica Calatayud===
 
===Mónica Calatayud===
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''Modelling Surfaces: models and applications''
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[[File:pdf.png]][[Media:quito_monica_2019.pdf|<big>Slides.pdf</big>]]
 
[[File:pdf.png]][[Media:quito_monica_2019.pdf|<big>Slides.pdf</big>]]
  
 
===Carla Calvó y Ferran Feixas===
 
===Carla Calvó y Ferran Feixas===
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[[File:pdf.png]][[School_CTTC2019_MM_MD.pdf|<big>Slides.pdf</big>]]
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''Molecular Mechanics and Molecular Dynamics Simulations''
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[[File:pdf.png]][[Media:School_cttc2019_mm_md_compressed.pdf|<big>Slides.pdf</big>]]
  
 
===Daniel Finkelstein-Shapiro===
 
===Daniel Finkelstein-Shapiro===
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''Introduction to Quantum Open Systems''
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<font color="red">Slides updated!</font>
 
<font color="red">Slides updated!</font>
  
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[[File:pdf.png]][[Media:escuela_CTTC_OpenQuantumSystems.pdf|<big>Slides.pdf</big>]]
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[[File:pdf.png]][[Media:CTTC_School_DanielFS.pdf|<big>Slides.pdf</big>]]
  
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[[Media:File.ogg]]]][[Quito-OpenQuantumSystems.ipynb|<big>Notebook</big>]]
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[[Quito-OpenQuantumSystems.ipynb|<big>Notebook</big>]]
  
 
===José Luís Gázquez===
 
===José Luís Gázquez===
  
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===Farnaz Heidar-Zadeh===
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''Density Functional Theory of Atoms and Molecules''
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[[File:pdf.png]][[Media:Schoolcttc2019-jlgazquez.pdf|<big>Slides.pdf</big>]]
  
 
===Ángel Martín Pendás===
 
===Ángel Martín Pendás===
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''Chemical bonding in real (or position) space: the quantum theory of atoms in molecules and beyond''
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[[File:pdf.png]][[Media:pendas.pdf|<big>Slides.pdf</big>]]
 
[[File:pdf.png]][[Media:pendas.pdf|<big>Slides.pdf</big>]]
  
 
===Juan E. Peralta===
 
===Juan E. Peralta===
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''Electronic Structure Calculations with Periodic Boundary Conditions''
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[[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===
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''Essentials of Computational Reactivity''
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[[File:pdf.png]][[Media:Slides_CTTC_Veronica.pdf|<big>Slides.pdf</big>]]
  
 
===Eloy Ramos-Cordoba===
 
===Eloy Ramos-Cordoba===
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''Characterizing Unpaired Electrons in Molecular Systems''
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[[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===
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''Atomic partitioning schemes for wavefunction analysis
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−
and effective atomic orbitals''
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''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.
  
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[[File:pdf.png]][[Media:course_Salvador.pdf|<big>Slides.pdf</big>]]
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[[File:pdf.png]][[Media:Salvador_course.pdf|<big>Slides.pdf</big>]]
  
 
===Alberto Vela ===
 
===Alberto Vela ===
  
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===Joel Yuen===
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''Introduction to the Electronic Structure of Matter''
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[[File:pdf.png]][[Media:Schoolcttc2019-avela.pdf|<big>Slides.pdf</big>]]
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===Joel Yuen-Zhou ===
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''La ecuación de Schrödinger y los procesos adiabáticos''
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[[File:pdf.png]][[Media:Curso_sin_notas.pdf|<big>Slides_without_notes.pdf</big>]]
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[[File:pdf.png]][[Media:Curso_con_notas.pdf|<big>Slides_with_notes.pdf</big>]]
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[[File:pdf.png]][[Media:Tise.pdf|<big>Code_for_TI_Schrodinger_Equation.pdf</big>]]
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[[File:pdf.png]][[Media:Fft_for_adiabatic.pdf|<big>Code_for_TD_Schrodinger_Equation_Adiabatic_Dynamics.pdf</big>]]
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==Vincent Ortiz==
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''Dyson orbitals''
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[[File:pdf.png]][[Media:Ortiz CTCC Quito 2019.pdf|<big>Slides on Dyson Orbitals.pdf</big>]]

Dernière version du 28 juillet 2019 à 22:43

<<< CTTC 2019 School main page


Paul Ayers

HORTON & Chemtools

Pdf.pngSlides.pdf


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.

Pdf.pngSlides.pdf

Mónica Calatayud

Modelling Surfaces: models and applications

Pdf.pngSlides.pdf

Carla Calvó y Ferran Feixas

Molecular Mechanics and Molecular Dynamics Simulations

Pdf.pngSlides.pdf

Daniel Finkelstein-Shapiro

Introduction to Quantum Open Systems

Slides updated!

Pdf.pngSlides.pdf

Notebook

José Luís Gázquez

Density Functional Theory of Atoms and Molecules

Pdf.pngSlides.pdf

Ángel Martín Pendás

Chemical bonding in real (or position) space: the quantum theory of atoms in molecules and beyond

Pdf.pngSlides.pdf

Juan E. Peralta

Electronic Structure Calculations with Periodic Boundary Conditions

Pdf.pngSlides.pdf

Verònica Postils

Essentials of Computational Reactivity

Pdf.pngSlides.pdf

Eloy Ramos-Cordoba

Characterizing Unpaired Electrons in Molecular Systems

Pdf.pngSlides.pdf

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.

Pdf.pngSlides.pdf

Alberto Vela

Introduction to the Electronic Structure of Matter

Pdf.pngSlides.pdf

Joel Yuen-Zhou

La ecuación de Schrödinger y los procesos adiabáticos

Pdf.pngSlides_without_notes.pdf Pdf.pngSlides_with_notes.pdf Pdf.pngCode_for_TI_Schrodinger_Equation.pdf Pdf.pngCode_for_TD_Schrodinger_Equation_Adiabatic_Dynamics.pdf

Vincent Ortiz

Dyson orbitals

Pdf.pngSlides on Dyson Orbitals.pdf

Récupérée de « https://wiki.lct.jussieu.fr/workshop/index.php?title=CTTC_School_2019&oldid=82287 »