QIF 2023

3rd QUANTUM INTERNATIONAL FRONTIERS 2023

21 June Wednesday

08:30 - 09:30

Registration

Chair: Irek Grabowski

frontier_lecture

09:30 - 10:30

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

By Weitao Yang Duke University, USA

pedagogical_lecture

10:30 - 11:15

Are density functional approximations following density functional theory?

By Andreas Savin Sorbonne Université

coffee_break

11:15 - 11:45

Coffee break

pedagogical_lecture

11:45 - 12:30

Density functionals of spin-density accuracy for open shells

By Nikitas Gidopoulos, Durham University

pedagogical_lecture

12:30 - 13:15

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

By Tomasz Wesołowski, University of Geneva

coffee_break

11:15 - 11:45

Lunch

Chair: Nikitas Gidopoulos

casanova_2016c
invited_lecture

14:30 - 15:00

DFT energy corrections to multiconfigurational wavefunctions

By David Casanova, Donostia International Physics Center

invited_lecture

15:00 - 15:30

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

By Wan Zhen Liang, Xiamen University

ig11
invited_lecture

15:30 - 16:00

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

By Ireneusz Grabowski, Nicolaus Copernicus University in Toruń

coffee_break

16:00 - 16:30

Coffee break

Andrew_Burgess_photo (1)
frontier_lecture

16:30 - 16:50

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

By Andrew Burgess, University of Dublin

frontier_lecture

16:50 - 17:10

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

By Marco Caricato, University of Kansas

frontier_lecture

17:10 - 17:30

Exact Excited-State Functionals of the Asymmetric Hubbard Dimer

By Sara Giarrusso, Université Paul Sabatier

22 June Thursday

Chair: Julia Contreras-Garcia

pedagogical_lecture

09:00 - 09:45

Practical Introduction to Artificial Intelligence in Quantum Chemistry

By Pavlo Dral, Xiamen University

PeterKnowles
invited_lecture

09:45 - 10:15

Perturbation-adapted Perturbation Theory

By Peter Knowles, Cardiff University

Libor_Veis
invited_lecture

10:15 - 10:45

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

By Libor Veis, J. Heyrovsky Institute of Physical Chemistry

PFLoos
invited_lecture

10:45 - 11:15

A similarity renormalization group approach to Green’s function methods

coffee_break

11:15 - 11:45

Coffee break

Chair: Mario Piris

Paul_Ayers
invited_lecture

11:45 - 12:15

Chemical Reactivity Indicators When There Is Strong Electron Correlation

By Paul Ayers, McMaster University

MichalLesiuk
invited_lecture

12:15 - 12:45

Approximate coupled cluster models based on tensor decomposition techniques

By Michał Lesiuk, University of Warsaw

Alexander_Sokolov
invited_lecture

12:45 - 13:15​

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

By Alexander Sokolov, Ohio State University

coffee_break

13:15 - 14:30

Lunch

Chair: Rafal Podeszwa

invited_lecture

14:30 - 15:00

Block-correlated coupled cluster methods for strongly correlated systems

By Shuhua Li, Nanjing University

NagyPeter22sm
invited_lecture

15:00 - 15:30

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

By Peter Nagy, Budapest University Of Technology And Economics

coffee_break

15:30 - 16:00

Coffee break

frontier_lecture

16:00 - 16:20

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

By Gabriela Sanchez-Diaz, McMaster University

frontier_lecture

16:20 - 16:40

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

By Yi Zhao, Xiamen University

CarlosCardenas
frontier_lecture

16:40 - 17:00

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

By Carlos Cardenas, University of Chile

coffee_break

17:00 - 17:30

Coffee break

18:00 - 20:00

POSTER

23 June Friday

Chair: Malgorzata Biczysko

invited_lecture

09:00 - 09:30

Multiconfiguration Short-Range Density Functional Theory: Status and Perspectives

By Hans Jørgen Aagaard Jensen, University of Southern Denmark

Christian_Schilling
pedagogical_lecture

09:30 - 10:15

Geometric Aspects of Functional Theories

By Christian Schilling, Ludwig-Maximilians-Universität München

invited_lecture

10:15 - 10:45

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

By Pina Romaniello, Université de Toulouse

MarioPiris
invited_lecture

10:45 - 11:15

GNOF: Balanced treatment of electron correlation

By Mario Piris, Donostia International Physics Center

coffee_break

11:15 - 11:45

Coffee break

Chair: Peter Nagy

invited_lecture

11:45 - 12:15

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

By Eugene DePrince, Florida State University

invited_lecture

12:15 - 12:45

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

By Yang Guo, Shandong University

invited_lecture

12:45 - 13:15

No title

By Piotr Paneth, ICRI-BIOM, Lodz University of Technology

Download Abstract

coffee_break

13:15 - 14:30

Lunch

Chair: Pina Romaniello

XiaosongLi
pedagogical_lecture

14:30 - 15:15

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

By Xiaosong Li, University of Washington

Malgorzata_Biczysko
invited_lecture

15:15 - 15:45

Computational protocols for molecular structure and spectroscopy

By Małgorzata Biczysko, Shanghai University

invited_lecture

15:45 - 16:15

New developements in three-body non-additive intermolecular interactions

By Rafał Podeszwa, University of Silesia

coffee_break

16:15 - 16:45

Coffee break

frontier_lecture

16:45 - 17:05

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

By Sizhuo Yu, Université Paris-Saclay

frontier_lecture

17:05 - 17:25

Density matrix functional theory for excited states

By Julia Liebert, Ludwig-Maximilians-Universität München

frontier_lecture

17:25 - 17:45

Can one hear properties of the molecule?

By Valerii Chuiko, McMaster University

19:00

BANQUET

24 June Saturday

Chair: Ewa Pastorczak

Photo_Marco-Nascimento
invited_lecture

09:00 - 09:30

DENSITY MATRICES AND THE INTERFERENCE ENERGY ANALYSIS

By Marco Nascimento, Federal University of Rio de Janeiro

invited_lecture

09:30 - 10:15

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

By Alessandro Genoni, University of Lorraine

invited_lecture

10:15 - 10:45

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

By James Anderson, National Autonomous University of Mexico

coffee_break

10:45 - 11:15

Coffee break

invited_lecture

11:15 - 11:45

New developments in the local analysis of non-covalent interactions

By Julia Contreras-Garcia, Sorbonne Université

invited_lecture

11:45 - 12:15

Next Generation QTAIM: Beyond Energetic and Scalar Measures

By Samantha Jenkins, Hunan Normal University

12:15 - 12:30

Closing Remarks

Lodz University of Technology

Institute of Physics

Building: B14
ul. Wólczańska 217/221
93-005 Łódź
Poland

frontier_lecture

*Frontier/Contributed lecture

pedagogical_lecture

*Pedagogical lecture

invited_lecture

*Invited lecture

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