School on New Computational Methods for Attosecond Molecular Processes

Due to the Coronavirus outbreak this school has been cancelled! Keep posted for future editions.

Dates: New dates to be announced soon!
Duration: 5 days
Location: ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
Organisers: Fernando Martín, Alicia Palacios (Universidad Autónoma de Madrid)
Deadline for registration: 16/02/2020 (see registration form below)
This school is reccomended by the COST Action AttoChem (CA18222) and the Eramus+ Master in Theoretical Chemistry and Computational Modelling (TCCM).

SUMMARY: The recent development of novel light sources like x-ray free-electron lasers and table-top lasers for high-harmonic generation, which are capable of delivering controllable sequences of intense subfemtosecond ionizing pulses, has opened the way to the monitoring and control of electron dynamics in atoms and molecules at its natural attosecond time scale. The coherent superpositions of highly excited states across a wide spectral range above the ionization threshold generated by the interaction of molecules with such pulses defeat the capabilities of most standard quantum-chemistry packages. In fact, the stationary state-based pictures familiar from lowest-order time-dependent perturbation theory may become altogether inapplicable.
The purpose of this school is to introduce its participants to state-of-the-art ab-initio, hybrid and TDDFT numerical methods that can cope with ultra-fast dynamics, with an emphasis on unbound states in strong-fields and on the need to go beyond single-active-electron models to properly account for the role of correlation.

LOCATION: The activities will take place in the R+D Building (BIFI) in the campus of the University of Zaragoza in the north of the city.
ZCAM conference Building (https://goo.gl/maps/NV7EU4PstsMG6qev5)
Campus Río Ebro – Edificio I+D
C/Mariano Esquillor s/n
50018 Zaragoza
(Building with red lateral walls)

PROGRAM: The tutorial will be organized in 5 theoretical sessions and 5 practical sessions in the computer lab according to the schedule that can be downloaded here.

• THEORETICAL SESSIONS
  1st Block [Ivanov, Smirnova]: Ionization in strong laser fields: Basic Theory, Analytical approximations, and physical picture.
  2nd Block [Patchkovskii]: Short overview of molecular electronic structure as obtained with quantum-chemistry programs; introduction to the GAMESS software. Description and comparison of computational techniques for strong-field ionization of molecules with correlated electrons: i) the molecular Ammosov-Delone-Krainov tunneling method (MO-ADK), ii) the time-dependent resolution in ionic states method (TD-RIS), and iii) the exterior-complex-scaling Möller-Plesset 2 method (ECS MP2).
  3rd Block [Palacios, Martín, Castro]: Part 1. The lecture provides a tutorial on ab initio numerical methods to describe one- and two-electron atomic and molecular targets, in particular, to tackle laser-induced processes using finite pulses. Part 2. Lecture about the XChem code.
  4th Block [Scrinzi]: Extreme ionization, static ionization rates and the breakdown of the “states” concept. Numerical and theoretical challenges associated to the description of strongly-driven electrons in the continuum, with the introduction of infinite-range Exterior Complex Scaling (ir-ECS) as a perfect absorber for time-dependent problems and the role of correlation in strongly-driven two-electron systems, with the introduction of the time-dependent surface-flux method (t-SURFF) for the spectral analysis of many-body time-dependent wave functions.
  5th Block [Castro]: Introduction to density-functional theories: ground state, and time-dependent density-functional theory; Application of TDDFT to nonlinear phenomena; Laser-matter interaction with TDDFT.
• PRACTICAL SESSIONS
  Practical session 1 [Ivanov, Smirnova, Morales]: Numerical solution of the time-dependent Schrödinger equation for a single active electron in the presence of strong ultra-short laser pulses; calculation of various observables.
  Practical session 2 [Patchkovskii, Morales]: Preparation of molecular electronic states with GAMESS. Calculation of ionization rates for selected molecular orientations with the MO-ADK, the TD-RIS and the ECS-MP2 methods.
  Practical session 3 [Martín, González-Vázquez]:Description of the XChem code. Evaluation of photoionization cross sections of some simple molecules with XChem. Evaluation of molecular resonances with XChem.
  Practical session 4 [Scrinzi]: running demonstrations based on tRecX.
  Practical session 5 [Castro]: 1. Introduction to the fundamentals of the OCTUPUS code: ground state calculations (Hydrogen and Helium atoms). 2. Time-propagations: lasers. 3. Photo-dissociation: resonant vs. non-resonant frequencies. 4. Photo-emission from an atom.

REGISTRATION: we are really sorry but due to the number of applications we have received,  we have been forced to close the registration (physical space in the school is limited). We invite you to attend the school in 2021. Thank you for your understanding.