CTTC School 2019

De Workshops
Aller à la navigation Aller à la recherche

<<< 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