QIF 2023

3rd QUANTUM INTERNATIONAL FRONTIERS 2023

Frontier lectures

Weitao Yang​

Duke University, USA

Fractional Charges and Spins: Where are they and How to use them for DFT development

Pedagogical lectures

Andreas Savin

Sorbonne Université

Are density functional approximations following density functional theory?

Nikitas Gidopoulos

Durham University

Density functionals of spin-density accuracy for open shells

Tomasz Wesołowski

University of Geneva

Constrained minimisation of the Hohenberg-Kohn energy functional as a basis for multi-scale simulations: challenge for theory and opportunities for applications

Pavlo Dral

Xiamen University

Practical Introduction to Artificial Intelligence in Quantum Chemistry

Christian_Schilling

Christian Schilling

Ludwig-Maximilians-Universität München

Geometric Aspects of Functional Theories

MarioPiris

Mario Piris

Donostia International Physics Center

GNOF: Balanced treatment of electron correlation

XiaosongLi

Xiaosong Li

University of Washington

Relativistic Many-Body Electronic Structure Theory: Approaching the Limit of Dirac Equation

speaker

Alessandro Genoni

University of Lorraine

About the connections and possible contaminations between quantum chemistry and quantum crystallography

Invited lectures

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David Casanova

Donostia International Physics Center

DFT energy corrections to multiconfigurational wavefunctions

Wan Zhen Liang​

Xiamen University

Exploring Molecular Photophysical and Photochemical Properties Using Linear Response Time-Dependent Density Functional Theory with Classical Embedding 

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Ireneusz Grabowski

Nicolaus Copernicus University in Toruń

Orbital-Dependent Functionals in Kohn-Sham DFT - Practical Realization of ab initio KS-DFT

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Andrew Burgess

University of Dublin

Capturing static correlation using a new DFT+U-type functional

Marco Caricato

University of Kansas

First Principles Simulations of the Optical Rotation in Oriented Systems with Periodic Density Functional Theory

Sara Giarrusso

Université Paul Sabatier

Exact Excited-State Functionals of the Asymmetric Hubbard Dimer

PeterKnowles

Peter Knowles

Cardiff University

Perturbation-adapted Perturbation Theory

Libor_Veis

Libor Veis

J. Heyrovsky Institute of Physical Chemistry

Pushing the limits of computations of strongly correlated molecules with the density matrix renormalization group method

PFLoos

Pierre-Francois Loos

Université de Toulouse

A similarity renormalization group approach to Green’s function methods

Paul_Ayers

Paul Ayers

McMaster University

Chemical Reactivity Indicators When There Is Strong Electron Correlation

MichalLesiuk

Michał Lesiuk

University of Warsaw

Approximate coupled cluster models based on tensor decomposition techniques

Alexander_Sokolov

Alexander Sokolov

Ohio State University

Accurate Green’s Functions and Reduced Density Matrices From Algebraic Diagrammatic Construction Theory

speaker

Shuhua Li

Nanjing University

Block-correlated coupled cluster methods for strongly correlated systems

NagyPeter22sm

Peter Nagy

Budapest University Of Technology And Economics

Accurate and efficient CCSD(T)/CBS up to 1000 atoms: optimization of the local natural orbital approach and large-scale applications

speaker

Gabriela Sanchez-Diaz

McMaster University

Adiabatic connection electron correlation from alternative ERPA channels: application to small molecules dissociation

speaker

Yi Zhao

Xiamen University

Effect of excitation and charge transfer states on vibrationally-resolved electronic spectra in organic aggregates

CarlosCardenas

Carlos Cardenas

University of Chile

Electron Localization (Function) in the Excited State with Single Determinant Methods

speaker

Hans Jørgen Aagaard Jensen

University of Southern Denmark

Multiconfiguration Short-Range Density Functional Theory: Status and Perspectives

speaker

Pina Romaniello

Université de Toulouse

Photoemission spectra from the Extended Koopmans’ theorem: capturing weak and strong correlation

speaker

Eugene DePrince

Florida State University

N-Representability Errors in Truncated Equation-of-Motion Coupled-Cluster Methods

speaker

Yang Guo​​

Shandong University

Multiconfigurational self-consistent field theory for large active space and spin-orbit coupling

speaker

Rafał Podeszwa

University of Silesia

New developements in three-body non-additive intermolecular interactions

Malgorzata_Biczysko

Małgorzata Biczysko

Shanghai University​

Computational protocols for molecular structure and spectroscopy

speaker

Piotr Paneth

ICRI-BIOM, Lodz University of Technology

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speaker

Sizhuo Yu

Nanyang Technological University

N-representable one-electron reduced density matrix refinement at finite temperatures

speaker

Julia Liebert

Ludwig-Maximilians-Universität München

Density matrix functional theory for excited states

speaker

Valerii Chuiko

McMaster University

Can one hear properties of the molecule?

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Marco Nascimento

Federal University of Rio de Janeiro

DENSITY MATRICES AND THE INTERFERENCE ENERGY ANALYSIS

speaker

James Anderson

National Autonomous University of Mexico

Relativistic Effects on Atoms In Molecules: Theory and Properties for 1- and 2-Component Hamiltonians

speaker

Julia Contreras-Garcia

Sorbonne Université

New developments in the local analysis of non-covalent interactions

speaker

Samantha Jenkins

Hunan Normal University

Next Generation QTAIM: Beyond Energetic and Scalar Measures

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