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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
 
|-
 
|-
−
! 8:30 - 9:00
+
! 9:00 - 9:30  
−
|  || Malrieu || Schwarz  || Helgaker  || Ayers
+
|                     ||   Pal          || Martin Pendas            ||   Harbola          || Minot
−
|-
 
−
! 9:00 - 9:30
 
−
| || Harris || Bultinck || Baer || Cardenas
 
 
|-
 
|-
 
! 9:30 - 10:00
 
! 9:30 - 10:00
−
| || Causa || Schwerdtfeger || Borgis || Markovits
+
|                     || Witek          || Cardenas                  ||   Dobson          || Markovits
 
|-
 
|-
 
! 10:00 - 10:30
 
! 10:00 - 10:30
−
| || Braida || Mukherjee || Piris || Martin Pendas
+
|                     || 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
−
| || Chen || Liu || Grabowski || Alikhani
+
|                     || Okopinska      || Kronik                    || Borgis            || Hiberty
−
|-
+
|-  
 
! 11:30 - 12:00
 
! 11:30 - 12:00
−
| || Cioslowsky || Scuseria || van Aggelen || Carniato
+
|                     || Chan          || Carniato                  || Frauenheim        || Braida
 
|-
 
|-
 
! 12:00 - 12:30
 
! 12:00 - 12:30
−
| || Okopinska || Pal || Wesolowski || Yang
+
|                     ||   Wesolowski    || Delgado Barrio            || van Aggelen      || Derat
−
|-
+
|-  
 
! 12:30 - 13:00
 
! 12:30 - 13:00
−
| || Ernzerhof || Graovac || Frauenheim || Salahub
+
|                     || 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
−
|  || '''Excursion to Patan''' || Kronik || '''Excursion to Bodhnath''' || '''Departure'''
+
|                    ||  Scuseria      || '''Excursion to Patan''' ||   Broer                        || '''Excursion to Bodhnath'''
−
|-
 
−
! 15:30 - 16:00
 
−
|  ||                  || Fuentealba ||                      ||
 
 
|-
 
|-
 +
! 15:30 - 16:00
 +
|                    ||  Görling        ||                            ||  Helgaker                        ||
 +
|-Chan?
 
! 16:00 - 16:30
 
! 16:00 - 16:30
−
|  ||                   || Hiberty ||                        ||
+
|  '''Welcome'''      || Chermette      ||                           ||   Schwarz                         ||
 
|-
 
|-
 
! 16:30 - 17:00
 
! 16:30 - 17:00
−
| ||                   || Daul ||                         ||  
+
|                     || '''Break'''    ||                           || '''Break'''                      ||  
 
|-
 
|-
 
! 17:00 - 17:30
 
! 17:00 - 17:30
−
| '''Welcome'''||             || '''Break''' ||                 ||  
+
| Agrawal            || Baer            ||                         || Schwerdtfeger                  ||  
 
|-
 
|-
 
! 17:30 - 18:00
 
! 17:30 - 18:00
−
|             ||             || Minot ||                     ||  
+
| Malrieu            || Russo          ||                         || Liu                            ||  
 
|-
 
|-
−
! 18:30 - 18:30
+
! 18:00 - 18:30
−
|             ||             || Derat ||                       ||  
+
|  Harris            ||  Ayers          ||                          || '''Discussions / Posters'''      ||
 +
|-Broer
 +
! 18:30 - 19:00
 +
|                     ||                 ||                           ||                                 ||  
 
|-
 
|-
−
! 18:30 - 19:00
+
! 19:00 - 19:30
−
|             ||             || Dobson ||               ||  
+
|                     ||                 ||                           || '''Conference dinner'''              ||  
 
|-
 
|-
−
| 18:30 - 19:00
+
! 20:00 - 20:30
−
| ||             || Broer ||               ||  
+
|                     ||                 ||                           ||                                 ||  
 
|-
 
|-
−
! 20:00 -  
+
! 20:30 -  
−
| ||   || '''Conference dinner''' || ||  
+
|                     ||                 ||                           ||         ||  
 
|-
 
|-
 
|}
 
|}
Ligne 74 : 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
−
* Ria Broer:              TBA
+
# Ria Broer:              First principles Studies of Magnetic Interactions in Molecules and Solids
−
* Patrick Bultinck:        Chemical verification of new quantum chemical methods
+
# [[Media:FukuiMatrix.pdf| Patrick Bultinck]]:        Understanding properties of conceptual DFT quantities using simple algebraic tools
−
* Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
+
# Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
−
* Stephane Carniato:      TBA
+
# Stephane Carniato:      How RIXS and theory can be combined to measure the electronegativity
−
* Mauro Causa:            Locality and non-locality. It is possible to cut a system governed by quantum mechanics
+
# Garnet Chan:            Quantum embedding theories
−
* Guanhua Chen:            Penetrating a potential barrier one hundred percent
+
# Guanhua Chen:            Penetrating a potential barrier one hundred percent
−
* Jerzy Cioslowsky:        All you always wanted to know about many-electron harmonium atoms
+
# Henry Chermette:        The Gradient-Regulated Connection of Generalized Gradient Exchange Functionals: interest and limitations
−
* Claude Daul:             Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
+
# Jerzy Cioslowski:        All you always wanted to know about many-electron harmonium atoms
−
* Etienne Derat:          Models for complex bioinorganic systems: a tool for future design?
+
# Gerardo Delgado Barrio: Theoretical studies of Helium clusters doped with diatomic molecules
−
* John Dobson:            TBA (vdW)
+
# Etienne Derat:          Models for complex bioinorganic systems: a tool for future design?
−
* Matthias Ernzerhof:      Non-Hermitian quantum mechanics and density functional theory
+
# John Dobson:            Dispersion Forces
−
* Thomas Frauenheim:      TBA
+
# Matthias Ernzerhof:      Non-Hermitian quantum mechanics and density functional theory
−
* Patricio Fuentealba:    The richness of the dynamics of clusters and molecules
+
# Thomas Frauenheim:      DFTB - Recent methodological extensions, applications and challenges
−
* Irek Grabowski:           Impact of the correlation effects on the KS DFT potentials, energies and densities
+
# Patricio Fuentealba:    The richness of the dynamics of clusters and molecules
−
* Ante Graovac:           On topology versus geometry in molecules
+
# Andreas Gorling:        The adiabatic-connection dissipation-fluctuation theorem as route to a new generation of density-functional methods: perspectives and challenges
−
* Frank Harris:            Fully Correlated Wavefunctions for Small Atoms
+
# Irek Grabowski:         Impact of the correlation effects on the KS DFT potentials, energies and densities
−
* Trygve Helgaker:        The universal density functional in external magnetic field
+
# Manoj K. Harbola:       Energy functionals for excited-states
−
* Philippe Hiberty:        Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
+
# Frank Harris:            Fully Correlated Wavefunctions for Small Atoms
−
* Leeor Kronik:            Understanding photoelectron spectroscopy from first principles - progress and challenges
+
# Trygve Helgaker:        The universal density functional in external magnetic field
−
* Wenjian Liu:            Relativistic correlation
+
# Philippe Hiberty:        Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
−
* Jean-Paul Malrieu:      Scale changes and reduction of the degrees of freedom in wave-function calculations
+
# Leeor Kronik:            Understanding photoelectron spectroscopy from first principles - progress and challenges
−
* Alexis Markovits:        The Active Role of the Surface in Heterogeneous Catalysis
+
# Wenjian Liu:            The `Big Picture' of Relativistic Molecular Quantum Mechanics
−
* Ángel Martín Pendás:    Fluctuation of electron populations and chemical bonding
+
# Jean-Paul Malrieu:      Scale changes and reduction of the degrees of freedom in wave-function calculations
−
* Christian Minot:        Reducibility of metal oxides
+
# Alexis Markovits:        The Active Role of the Surface in Heterogeneous Catalysis
−
* Debashis Mukherjee:      Reflections on interplay of dynamical and static correlations : paradigms and approaches
+
# Ángel Martín Pendás:    Fluctuation of electron populations and chemical bonding
−
* Anna Okopinska:          Entanglement in natural and artificial atoms and molecules
+
# Christian Minot:        Reducibility of metal oxides
−
* Sourav Pal:              Coupled cluster theory: stationary or non-stationary?
+
# Anna Okopinska:          Entanglement in natural and artificial atoms and molecules
−
* Mario Piris:            Can NOFT bridge the gap between DFT and WFT?
+
# Sourav Pal:              Coupled cluster theory: stationary or non-stationary?
−
* Dennis Salahub:          Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
+
# Mario Piris:            Can NOFT bridge the gap between DFT and WFT?
−
* W.H.E. Schwarz:           
+
# Nino Russo:              How to choose the exchange-correlation potential for different systems or processes: menu à la carte ou menu du jour ?
−
                          Descriptive and Explanative Concepts of Theory for Chemistry /
+
# Dennis Salahub:          Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
−
                          Unusual Bonding by the 5f-6d-6p-7s Valence Shell of Actinoids
+
# W.H.E. Schwarz:          Descriptive and Explanative Concepts of Theory for Chemistry  
−
* Peter Schwerdtfeger:     
+
# Peter Schwerdtfeger:    Beyond the Periodic Table – Going for the Superheavy Elements  
−
                          High Pressure Simulations – Squeezing the Hell out of Atoms /
+
# Gustavo Scuseria:        Symmetry breaking & restoration
−
                          TOWARDS THE FIRST MEASUREMENT OF PARITY VIOLATION IN CHIRAL MOLECULES – NEW ATTEMPTS AND FUTURE PROSPECTIVE /
+
# Tomasz Wesolowski:      Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
−
                          Toward an Accurate Description of Rare Gas Phases /
+
# Henryk Witek:            Exact solution of Schrodinger equation for helium: how far are we?
−
                          Beyond the Periodic Table – Going for the Superheavy Elements /
+
 
−
                          The Pseudopotential Approximation /
+
==Posters==
−
                          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
+
# <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
−
* Gustavo Scuseria:        Symmetry breaking & restoration
+
# <ins>Nasarul Islam</ins>, Altaf Hussain Pandith: Antimicrobial activity assessment of certain anilide derivatives; a DFT study
−
* 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>[[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
−
* Weitao Yang:             TBA
+
# <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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