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== Schedule ==
+
== Schedule ==
 +
Talks are scheduled in slots of 30 minutes (including discussions). However, as the program is very tight, the organizers recommend that the talks should be kept shorter. If this is achieved, there will be more time for discussions during the breaks.
  
 
{| border="3"
 
{| border="3"
−
!  !! Monday April 30 !! Tuesday May 1 !! Wednesday 2 May !! Thursday 3 May !! Friday 4 May
+
!  !! Monday April 30 !! Tuesday May 1   !! Wednesday 2 May           !! Thursday 3 May     !! Friday 4 May
 
|-
 
|-
−
! 9:00 - 9:30
+
! 9:00 - 9:30  
−
| || Talks || Talks || Talks || Talks
+
|                     ||   Pal          || Martin Pendas            ||   Harbola          || Minot
 
|-
 
|-
 
! 9:30 - 10:00
 
! 9:30 - 10:00
−
| || Talks || Talks || Talks || Talks
+
|                     || Witek          || Cardenas                  ||   Dobson          || Markovits
 
|-
 
|-
 
! 10:00 - 10:30
 
! 10:00 - 10:30
−
| || Talks || Talks || Talks || Talks
+
|                     || Cioslowski    || Bultinck                  ||   Grabowski        || Chen
 
|-
 
|-
 
! 10:30 - 11:00
 
! 10:30 - 11:00
−
| || Break || Break || Break || Break
+
|                     || '''Break'''    || '''Break'''                || '''Break'''        || '''Break'''
 
|-
 
|-
 
! 11:00 - 11:30
 
! 11:00 - 11:30
−
| || Talks || Talks || Talks || Talks
+
|                     || Okopinska      || Kronik                    || Borgis            || Hiberty
−
|-
+
|-  
 
! 11:30 - 12:00
 
! 11:30 - 12:00
−
| || Talks || Talks || Talks || Talks
+
|                     || Chan          || Carniato                  || Frauenheim        || Braida
 
|-
 
|-
 
! 12:00 - 12:30
 
! 12:00 - 12:30
−
| || Talks || Talks || Talks || Talks
+
|                     ||   Wesolowski    || Delgado Barrio            || van Aggelen      || Derat
−
|-
+
|-  
 
! 12:30 - 13:00
 
! 12:30 - 13:00
−
| || Talks || Talks || Talks || Talks
+
|                     || Ernzerhof      || Fuentealba                || Piris                  || Salahub
 
|-
 
|-
 
!  13:00 - 15:00
 
!  13:00 - 15:00
−
| || Lunch || Lunch || Lunch || Lunch
+
|                     || '''Lunch'''    || '''Lunch'''                || '''Lunch'''                || '''Lunch'''
 
|-
 
|-
 
! 15:00 - 15:30
 
! 15:00 - 15:30
−
| || Talks || Excursion || Excursion || Departure
+
|                     || Scuseria      || '''Excursion to Patan''' ||   Broer                        || '''Excursion to Bodhnath'''
−
|-
 
−
! 15:30 - 16:00
 
−
| || Talks || Excursion || Excursion || Departure
 
 
|-
 
|-
 +
! 15:30 - 16:00
 +
|                    ||  Görling        ||                            ||  Helgaker                        ||
 +
|-Chan?
 
! 16:00 - 16:30
 
! 16:00 - 16:30
−
|  || Talks || Excursion || Excursion || Departure
+
|  '''Welcome'''      || Chermette      ||                           ||   Schwarz                        ||
 
|-
 
|-
 
! 16:30 - 17:00
 
! 16:30 - 17:00
−
| || Talks || Excursion || Excursion || Departure
+
|                     || '''Break'''    ||                           || '''Break'''                      ||  
 
|-
 
|-
 
! 17:00 - 17:30
 
! 17:00 - 17:30
−
| Welcome|| Break || Excursion || Excursion || Departure
+
| Agrawal            || Baer            ||                         || Schwerdtfeger                  ||  
 
|-
 
|-
 
! 17:30 - 18:00
 
! 17:30 - 18:00
−
|  Welcome || Talks || Excursion || Excursion || Departure
+
|  Malrieu            || Russo          ||                         || Liu                            ||
 +
|-
 +
! 18:00 - 18:30
 +
|  Harris            ||  Ayers          ||                          || '''Discussions / Posters'''      ||
 +
|-Broer
 +
! 18:30 - 19:00
 +
|                    ||                ||                          ||                                  ||  
 
|-
 
|-
−
! 18:30 - 18:30
+
! 19:00 - 19:30
−
| Welcome || Talks || Excursion || Excursion || Departure
+
|                     ||                 ||                           || '''Conference dinner'''              ||  
 
|-
 
|-
−
! 18:30 - 19:00
+
! 20:00 - 20:30
−
| Welcome || Talks || Excursion || Excursion || Departure
+
|                     ||                 ||                           ||                                 ||  
 
|-
 
|-
−
! 19:00 -  
+
! 20:30 -  
−
| ||   || Conference dinner || || Departure
+
|                     ||                 ||                           ||         ||  
 
|-
 
|-
 
|}
 
|}
Ligne 68 : Ligne 75 :
 
== Speakers and titles of the talks ==
 
== Speakers and titles of the talks ==
  
−
* Helen van Aggelen:      Variational optimization of second order density matrices for chemistry
+
# Helen van Aggelen:      Variational optimization of second order density matrices for chemistry
−
* Esmail Alikhani:         TBA
+
# Vishwanath P. Agrawal:   Theoretical Chemistry in Nepal
−
* Paul Ayers:              What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
+
# Paul Ayers:              What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
−
* Roi Baer:                Dogmatic and Pragmatic Spirits in Density Functional Theory
+
# Roi Baer:                Dogmatic and Pragmatic Spirits in Density Functional Theory
−
* Daniel Borgis:          Classical Density Functional Theory and its Application to Chemistry
+
# Daniel Borgis:          Classical Density Functional Theory and its Application to Chemistry
−
* Benoit Braida:          Recent trends in ab initio Valence Bond methods
+
# Benoit Braida:          Recent trends in ab initio Valence Bond methods
−
* Patrick Bultinck:        Chemical verification of new quantum chemical methods
+
# Ria Broer:              First principles Studies of Magnetic Interactions in Molecules and Solids
−
* Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
+
# [[Media:FukuiMatrix.pdf| Patrick Bultinck]]:        Understanding properties of conceptual DFT quantities using simple algebraic tools
−
* Mauro Causa:             Locality and non-locality. It is possible to cut a system governed by quantum mechanics
+
# Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
−
* Guanhua Chen:            Penetrating a potential barrier one hundred percent
+
# Stephane Carniato:       How RIXS and theory can be combined to measure the electronegativity
−
* Jerzy Cioslowsky:        All you always wanted to know about many-electron harmonium atoms
+
# Garnet Chan:            Quantum embedding theories
−
* Claude Daul:             Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
+
# Guanhua Chen:            Penetrating a potential barrier one hundred percent
−
* Etienne Derat:          Models for complex bioinorganic systems: a tool for future design?
+
# Henry Chermette:        The Gradient-Regulated Connection of Generalized Gradient Exchange Functionals: interest and limitations
−
* John Dobson:            TBA (vdW)
+
# Jerzy Cioslowski:        All you always wanted to know about many-electron harmonium atoms
−
* Matthias Ernzerhof:      Non-Hermitian quantum mechanics and density functional theory
+
# Gerardo Delgado Barrio: Theoretical studies of Helium clusters doped with diatomic molecules
−
* Thomas Frauenheim:      TBA
+
# Etienne Derat:          Models for complex bioinorganic systems: a tool for future design?
−
* Patricio Fuentealba:    The richness of the dynamics of clusters and molecules
+
# John Dobson:            Dispersion Forces
−
* Irek Grabowski:           Impact of the correlation effects on the KS DFT potentials, energies and densities
+
# Matthias Ernzerhof:      Non-Hermitian quantum mechanics and density functional theory
−
* Ante Graovac:           On topology versus geometry in molecules
+
# Thomas Frauenheim:      DFTB - Recent methodological extensions, applications and challenges
−
* Frank Harris:            Fully Correlated Wavefunctions for Small Atoms
+
# Patricio Fuentealba:    The richness of the dynamics of clusters and molecules
−
* Trygve Helgaker:        The universal density functional in external magnetic field
+
# Andreas Gorling:        The adiabatic-connection dissipation-fluctuation theorem as route to a new generation of density-functional methods: perspectives and challenges
−
* Philippe Hiberty:        Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
+
# Irek Grabowski:         Impact of the correlation effects on the KS DFT potentials, energies and densities
−
* Leeor Kronik:            Understanding photoelectron spectroscopy from first principles - progress and challenges
+
# Manoj K. Harbola:       Energy functionals for excited-states
−
* Wenjian Liu:            Relativistic correlation
+
# Frank Harris:            Fully Correlated Wavefunctions for Small Atoms
−
* Jean-Paul Malrieu:      Scale changes and reduction of the degrees of freedom in wave-function calculations
+
# Trygve Helgaker:        The universal density functional in external magnetic field
−
* Alexis Markovits:        The Active Role of the Surface in Heterogeneous Catalysis
+
# Philippe Hiberty:        Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
−
* Ángel Martín Pendás:    Fluctuation of electron populations and chemical bonding
+
# Leeor Kronik:            Understanding photoelectron spectroscopy from first principles - progress and challenges
−
* Christian Minot:        Reducibility of metal oxides
+
# Wenjian Liu:            The `Big Picture' of Relativistic Molecular Quantum Mechanics
−
* Debashis Mukherjee:      Reflections on interplay of dynamical and static correlations : paradigms and approaches
+
# Jean-Paul Malrieu:      Scale changes and reduction of the degrees of freedom in wave-function calculations
−
* Anna Okopinska:          Entanglement in natural and artificial atoms and molecules
+
# Alexis Markovits:        The Active Role of the Surface in Heterogeneous Catalysis
−
* Sourav Pal:              Coupled cluster theory: stationary or non-stationary?
+
# Ángel Martín Pendás:    Fluctuation of electron populations and chemical bonding
−
* Mario Piris:            Can NOFT bridge the gap between DFT and WFT?
+
# Christian Minot:        Reducibility of metal oxides
−
* Dennis Salahub:          Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
+
# Anna Okopinska:          Entanglement in natural and artificial atoms and molecules
−
* W.H.E. Schwarz:           
+
# Sourav Pal:              Coupled cluster theory: stationary or non-stationary?
−
                          Descriptive and Explanative Concepts of Theory for Chemistry /
+
# Mario Piris:            Can NOFT bridge the gap between DFT and WFT?
−
                          Unusual Bonding by the 5f-6d-6p-7s Valence Shell of Actinoids
+
# Nino Russo:              How to choose the exchange-correlation potential for different systems or processes: menu à la carte ou menu du jour ?
−
* Peter Schwerdtfeger:     
+
# Dennis Salahub:          Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
−
                          High Pressure Simulations – Squeezing the Hell out of Atoms /
+
# W.H.E. Schwarz:          Descriptive and Explanative Concepts of Theory for Chemistry  
−
                          TOWARDS THE FIRST MEASUREMENT OF PARITY VIOLATION IN CHIRAL MOLECULES – NEW ATTEMPTS AND FUTURE PROSPECTIVE /
+
# Peter Schwerdtfeger:    Beyond the Periodic Table – Going for the Superheavy Elements  
−
                          Toward an Accurate Description of Rare Gas Phases /
+
# Gustavo Scuseria:        Symmetry breaking & restoration
−
                          Beyond the Periodic Table – Going for the Superheavy Elements /
+
# Tomasz Wesolowski:      Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
−
                          The Pseudopotential Approximation /
+
# Henryk Witek:            Exact solution of Schrodinger equation for helium: how far are we?
−
                          Bound state quantum electrodynamics for the valence shell in heavy many-electron atoms/
+
 
−
                          Beyond the Standard Model - the Variation of Fundamental Constants in Space-Time
+
==Posters==
−
* Gustavo Scuseria:        Symmetry breaking & restoration
+
 
−
* Tomasz Wesolowski:      Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
+
# <ins>Marta E. Alberto</ins>, G. Mazzone,  E. Sicilia and N. Russo: [trans-Ru(PMe3)2(H2O)4]2+ catalyzes H2 production by selective decomposition of formic acid
−
* Weitao Yang:             TBA
+
# <ins>Nasarul Islam</ins>, Altaf Hussain Pandith: Antimicrobial activity assessment of certain anilide derivatives; a DFT study
 +
# <ins>[[Media:Kathmandu_workshop_2012.JPG|'''B. Kaderiya''']]</ins>, Bhadra P. Pokharel, R. K. Thapa and M. P. Ghimire: First Principles density functional theory: A relevant tool for calculating electronic and magnetic properties of materials
 +
# <ins>Deba B. Khadka</ins>: Optical model calculation of the total Penning ionization cross sections of Ne(3P1) by O2
 +
# <ins>Om Prakash Niraula</ins>: Survey of literature on Mathematical Chemistry
 +
# <ins>Claire C. Ralph</ins>: Time Evolution of Matrix Product States and its Application to NMR
 +
 
 +
==Abstracts and Slides of the Talks==
 +
 
 +
'''[[Abstracts of the Kathmandu Workshop 2012| Go to the page of abstracts and slides of the talks]]'''
  
 
<center>
 
<center>

Dernière version du 12 juillet 2012 à 08:43

P3.jpg

Bodhnath Stupa

Schedule

Talks are scheduled in slots of 30 minutes (including discussions). However, as the program is very tight, the organizers recommend that the talks should be kept shorter. If this is achieved, there will be more time for discussions during the breaks.

Monday April 30 Tuesday May 1 Wednesday 2 May Thursday 3 May Friday 4 May
9:00 - 9:30 Pal Martin Pendas Harbola Minot
9:30 - 10:00 Witek Cardenas Dobson Markovits
10:00 - 10:30 Cioslowski Bultinck Grabowski Chen
10:30 - 11:00 Break Break Break Break
11:00 - 11:30 Okopinska Kronik Borgis Hiberty
11:30 - 12:00 Chan Carniato Frauenheim Braida
12:00 - 12:30 Wesolowski Delgado Barrio van Aggelen Derat
12:30 - 13:00 Ernzerhof Fuentealba Piris Salahub
13:00 - 15:00 Lunch Lunch Lunch Lunch
15:00 - 15:30 Scuseria Excursion to Patan Broer Excursion to Bodhnath
15:30 - 16:00 Görling Helgaker
16:00 - 16:30 Welcome Chermette Schwarz
16:30 - 17:00 Break Break
17:00 - 17:30 Agrawal Baer Schwerdtfeger
17:30 - 18:00 Malrieu Russo Liu
18:00 - 18:30 Harris Ayers Discussions / Posters
18:30 - 19:00
19:00 - 19:30 Conference dinner
20:00 - 20:30
20:30 -

Speakers and titles of the talks

  1. Helen van Aggelen: Variational optimization of second order density matrices for chemistry
  2. Vishwanath P. Agrawal: Theoretical Chemistry in Nepal
  3. Paul Ayers: What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
  4. Roi Baer: Dogmatic and Pragmatic Spirits in Density Functional Theory
  5. Daniel Borgis: Classical Density Functional Theory and its Application to Chemistry
  6. Benoit Braida: Recent trends in ab initio Valence Bond methods
  7. Ria Broer: First principles Studies of Magnetic Interactions in Molecules and Solids
  8. Patrick Bultinck: Understanding properties of conceptual DFT quantities using simple algebraic tools
  9. Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
  10. Stephane Carniato: How RIXS and theory can be combined to measure the electronegativity
  11. Garnet Chan: Quantum embedding theories
  12. Guanhua Chen: Penetrating a potential barrier one hundred percent
  13. Henry Chermette: The Gradient-Regulated Connection of Generalized Gradient Exchange Functionals: interest and limitations
  14. Jerzy Cioslowski: All you always wanted to know about many-electron harmonium atoms
  15. Gerardo Delgado Barrio: Theoretical studies of Helium clusters doped with diatomic molecules
  16. Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
  17. John Dobson: Dispersion Forces
  18. Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
  19. Thomas Frauenheim: DFTB - Recent methodological extensions, applications and challenges
  20. Patricio Fuentealba: The richness of the dynamics of clusters and molecules
  21. Andreas Gorling: The adiabatic-connection dissipation-fluctuation theorem as route to a new generation of density-functional methods: perspectives and challenges
  22. Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
  23. Manoj K. Harbola: Energy functionals for excited-states
  24. Frank Harris: Fully Correlated Wavefunctions for Small Atoms
  25. Trygve Helgaker: The universal density functional in external magnetic field
  26. Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
  27. Leeor Kronik: Understanding photoelectron spectroscopy from first principles - progress and challenges
  28. Wenjian Liu: The `Big Picture' of Relativistic Molecular Quantum Mechanics
  29. Jean-Paul Malrieu: Scale changes and reduction of the degrees of freedom in wave-function calculations
  30. Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
  31. Ángel Martín Pendás: Fluctuation of electron populations and chemical bonding
  32. Christian Minot: Reducibility of metal oxides
  33. Anna Okopinska: Entanglement in natural and artificial atoms and molecules
  34. Sourav Pal: Coupled cluster theory: stationary or non-stationary?
  35. Mario Piris: Can NOFT bridge the gap between DFT and WFT?
  36. Nino Russo: How to choose the exchange-correlation potential for different systems or processes: menu à la carte ou menu du jour ?
  37. Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
  38. W.H.E. Schwarz: Descriptive and Explanative Concepts of Theory for Chemistry
  39. Peter Schwerdtfeger: Beyond the Periodic Table – Going for the Superheavy Elements
  40. Gustavo Scuseria: Symmetry breaking & restoration
  41. Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
  42. Henryk Witek: Exact solution of Schrodinger equation for helium: how far are we?

Posters

  1. Marta E. Alberto, G. Mazzone, E. Sicilia and N. Russo: [trans-Ru(PMe3)2(H2O)4]2+ catalyzes H2 production by selective decomposition of formic acid
  2. Nasarul Islam, Altaf Hussain Pandith: Antimicrobial activity assessment of certain anilide derivatives; a DFT study
  3. B. Kaderiya, Bhadra P. Pokharel, R. K. Thapa and M. P. Ghimire: First Principles density functional theory: A relevant tool for calculating electronic and magnetic properties of materials
  4. Deba B. Khadka: Optical model calculation of the total Penning ionization cross sections of Ne(3P1) by O2
  5. Om Prakash Niraula: Survey of literature on Mathematical Chemistry
  6. Claire C. Ralph: Time Evolution of Matrix Product States and its Application to NMR

Abstracts and Slides of the Talks

Go to the page of abstracts and slides of the talks

Ph5.jpg

Mt Everest, Lhotse and Cholatse seen from Renjo La

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