Seminars

25.06.2019 Choi Seonghoon “Geometric adaptive grids combined with the split-operator algorithms for quantum dynamics” (BCH 3118, 16:00)
18.06.2019 Lipeng Chen “Efficient simulation of photo-induced dynamics processes and their spectroscopic characterisation” (BCH 3118, 16:00)
14.05.2019 Christophe Vaillant “On the connection between semiclassical and quantum instantons in reaction rate theory” (BCH 3118, 16:00)
02.05.2019 Jiri Vanicek “Efficient geometric integrators for nonadiabatic quantum dynamics in the (a)diabatic basis” (BCH 3118, 16:00)
25.02.2019 Choi Seonghoon “Efficient geometric integrators for nonadiabatic quantum dynamics in the adiabatic basis” (BCH 3118, 16:00)
23.01.2019 Christophe Vaillant “Time Correlation Functions and their use in Reaction Rate Theories” (BCH 3118, 16:00)
20.12.2018 Nikolay Golubev “Molecular quantum dynamics based on exact factorization of the wavefunction” (BCH 3118, 16:00)
27.11.2018 Zhan Tong Zhang “Extensible interface for on-the-fly semiclassical ab initio dynamics. Part 2” (BCH 3118, 16:00)
22.11.2018 Zhan Tong Zhang “Extensible interface for on-the-fly semiclassical ab initio dynamics. Part 1” (BCH 3118, 16:00)
06.11.2018 Manuel Cordova “Approximating Hessians in on-the-fly ab initio semiclassical dynamics” (BCH 3118, 16:00)
04.10.2018 Antonio Prlj “Computing fidelity for model and ab initio systems” (BCH 3118, 16:00)
02.10.2018 Konstantin Karandashev “Implementation and testing of individual path steepest descent approximation to reaction rate calculations” (BCH 3118, 16:00)
27.09.2018 Christophe Vaillant “Tunneling Splittings in Water Clusters” (BCH 3118, 16:00)
20.09.2018 Choi Seonghoon “Efficient grid-based nonadiabatic molecular quantum dynamics” (BCH 3118, 16:00)
Tomislav Begusic “On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra” (BCH 3118, 16:45)
10.07.2018 Nikolay Golubev “Controlling charge migration in molecules” (BCH 3118, 16:00)
05.06.2018 Antonio Prlj “Incorporating decoherence correction into surface hopping” (BCH 3118, 16:00)
31.05.2018 Nikolay Golubev “Towards exact solution of the molecular quantum dynamics problem” (BCH 3118, 16:00)
01.05.2018 Zhan Tong Zhang “An extensible Python package to parse computation results in chemistry” (BCH 3118, 16:00)
10.04.2018 Antonio Prlj “Computing fidelity in 1D model systems” (BCH 3118, 16:00)
20.03.2018 Konstantin Karandashev “Efficient local interpolation scheme for evaluating potential from ab initio data” (BCH 3118, 16:00)
25.01.2018 Fabio Albertani “Mesh interpolation for improved PIMC calculations” (BCH 3118, 15:00)
18.01.2018 Tomislav Begusic “On-the-fly ab initio semiclassical evaluation of continuous- wave, time-resolved, and two dimensional electronic spectra of polyatomic molecules beyond the Condon approximation” (BCH 3118, 16:30)
19.10.2017 Konstantin Karandashev “Accelerating path integral evaluation of equilibrium and kinetic isotope effects” (BCH 3118, 15:00)
07.09.2017 Seonghoon Choi “Pre-Born-Oppenheimer approximations” (BCH 3118, 15:00)
07.06.2017 Sergey Antipov “Refined approach to the cellularization of the semiclassical Herman-Kluk propagator” (BCH 3118, 13:00)
16.05.2017 Joulien Roulet “Local control theory: continuation” (BCH 5310, 15:00)
04.05.2017 Konstantin Karandashev “Reaction rate calculations using modified Hansen-Andersen formalism: final Eckart results” (BCH 3118, 15:00)
27.04.2017 Sebastien Reynaud “Time-dependent approach to Raman spectroscopy: preliminary results” (BCH 3118, 15:00)
06.04.2017 Aurelien Patoz and Tomislav Begusic “On-the-fly ab initio semiclassical evaluation of absorption spectra of polyatomic molecules beyond the Condon approximation” (BCH 3118, 15:00)
30.03.2017 Seonghoon Choi “Probabilistic Potential Energy Surface of Water from Accurate ab initio Electronic Energies” (BCH 3118, 15:00)
12.01.2017 Sébastien Reynaud “Time-dependent treatment of Raman scattering (update)” (BCH 3118, 15:00)
15.12.2016 Tomislav Begusic “Calculation of Herzberg-Teller spectra using TGA: continuation” (BCH 3118, 15:00)
08.12.2016 Aurelien Patoz “CH3I: continuation” (BCH 3118, 15:00)
01.12.2016 Konstantin Karandashev “Calculating absolute rates with modified Hansen-Andersen formalism” (BCH 3118, 15:00)
24.11.2016 Sergey Antipov “Performance of the cellularized Herman-Kluk propagator in calculations of vibronic spectra” (BCH 3118, 15:00)
10.11.2016 Sébastien Reynaud “Time-dependent Raman scattering with TGA” (BCH 3118, 15:00)
03.11.2016 Tomislav Begusic “Calculation of Herzberg-Teller spectra using TGA” (BCH 3118, 15:00)
27.10.2016 Julien Roulet “Local control theory with basic approximations” (BCH 3118, 15:00)
18.10.2016 Aurelien Patoz “Implementation of split-operator algorithm and discrete variable representation: three-dimensional results (finally)” (BCH 4310, 15:45)
06.10.2016 Konstantin Karandashev “Calculating absolute rate constants using modified Quantum Instanton formalism” (BCH 3118, 15:00)
29.09.2016 Sergey Antipov “Time-dependent theory of Raman scattering” (BCH 3118, 15:00)
23.08.2016 Aurelien Patoz “Geometric integrators of arbitrary order of accuracy for molecular quantum dynamics in electromagnetic field”, and Sergey Antipov “Rigorous approach to cellularization of the semiclassical Herman–Kluk propagator” (BCH 3118, 15:00)
05.06.2016 Aurelien Patoz “Geometric integrators of arbitrary order of accuracy for molecular quantum dynamics in electromagnetic fields” (BCH 3118, 15:00)
26.05.2016 Aurelien Patoz “Implementation of split-operator algorithm and discrete variable representation: preliminary results” (BCH 4310, 15:00)
12.05.2016 Sergey Antipov “Rigorous approach to the cellularization of the Herman-Kluk propagator: Part II” (BCH 3118, 15:00)
28.04.2016 Konstantin Karandashev “Path Integral calculations of equilibrium isotope effects: application to methane” (BCH 3118, 15:00)
14.04.2016 Konstantin Karandashev “Improving accuracy of Quantum Instanton calculations of reaction rate constants” (BCH 3118, 15:00)
17.03.2016 Sergey Antipov “Rigorous approach to the cellularization of the Herman-Kluk propagator: preliminary results” (BCH 3118, 15:00)
03.03.2016 Aurelien Patoz “Split-operator and discrete variable representation: preliminary results” (BCH 3118, 15:00)
04.02.2016 Konstantin Karandashev “Reaction rate calculations using Quantum Instanton approximation” (BCH 3118, 15:00)
21.01.2016 Sergey Antipov “On cellularization of the Herman–Kluk propagator” (BCH 3118, 15:00)
03.12.2015 Aurelien Patoz “Computation of high-harmonic intensities: the strategy to tackle the problem” (BCH 3118, 15:00)
27.11.2015 Marco Sutti “Split-step Fourier method to solve the Time Dependent Schrödinger Equation” (BCH 3118, 16:00)
19.11.2015 Sergey Antipov “Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach” (BCH 3118, 15:00)
12.11.2015 Konstantin Karandashev “Stochastic Integration with respect to mass” (BCH 3118, 15:00)
29.10.2015 Aurelien Patoz “Grid convergence” (BCH 3118, 15:00)
20.08.2015 Aurelien Patoz “From time-dependent perturbation theory and ultrashort pulse approximation to delta-pulse approximations” (BCH 3118, 15:00)
30.04.2015 Konstantin Karandashev “Using Umbrella Integration to find absolute reaction rates and equilibrium isotope effects” (BCH 3118, 15:00)
23.04.2015 Ruben Guerrero “HELIOS: a computational package for ab-initio molecular dynamics simulations” (BCH 3118, 15:00)
26.03.2015 Aurélien Patoz “Symplectic integrators for nonadiabatic quantum molecular dynamics” (BCH 3118, 15:00)
05.03.2015 Marius Wehlre “Information flow” (BCH 3118, 15:00)
11.12.2014 Miroslav Sulc “Searching the coding region for microRNA targets: a web interface” (BCH 3118, 15:00)
04.12.2014 Alberto Hernando “Free electron gas in fractal geometries: carpets vs. curves and determinism vs. randomness” (BCH 3118, 15:00)
13.11.2014 Marius Wehlre “Information flow” (BCH 3118, 15:00)
06.11.2014 Konstantin Karandashev “Calculating reaction rates using QI approximation: a combination of thermodynamic integration and new estimators (BCH 3118, 15:00)
30.10.2014 Aurelien Patoz “Implementation of exact and approximate methods for nonadiabatic quantum molecular dynamics induced by the interaction with the electromagnetic field” (BCH 3118, 15:00)
16.10.2014 Solene Oberli “Quantum control of rovibrational dynamics by shaped-dump laser pulses” (BCH 3118, 15:00)
04.09.2014 Aurelien Patoz “Implementation of exact and approximate methods for nonadiabatic quantum molecular dynamics induced by the interaction with the electromagnetic field” (BCH 3118, 15:00)
10.07.2014 Konstantin Karandashev “Role of dividing surface optimization on KIE calculations” (BCH 3118, 15:00)
26.06.2014 Aurelien Patoz “Potential energy surface of CH3I+”; “Implementation of discrete variable representation: parallelization using openMP on CPUs or CUD or GPUs”; “Recent resulst on nonadiabatic quantum dynamics” (BHC 3118; 15:00)
19.06.2014 Alberto Hernando Quantum particles in fractal and random media” (BCH 3118,15:00)
22.05.2014 Marius Wehlre “Information flow between degrees of freedom” (BCH 3118, 15:00)
20.05.2014 Miroslav Sulc “Methods for diagonalizing huge spare matrices: Solving the Schroedinger equation” (BCH 4310, 14:00)
17.12.2013 Eduardo Zambrano “Connection between the phase-space propagators” (BHC 3118, 15:00)
12.12.2013 Aurelien Patoz “Nonadiabatic quantum dynamics: A matter of playing with 71 approximations” (BCH 3118, 15:00)
03.12.2013 Konstantin Karandashev “Increasing efficiency of Quantum Instanton Calculations of Kinetic Isotope Effects” (BCH 3118, 15:00)
19.11.2013 Tomas Zimmermann “MSDR: a simple way to compute spectra with the fewest switches surface hopping or mean field dynamics” (BCH 3118, 15:00)
12.11.2013 Alberto Hernando “ITNUMM: The art of tailoring grids for the multidimensional Schrodinger equation” (BCH 3118, 15:00)
29.08.2013 Miroslav Sulc “Relation of exact Gaussian basis methods to the dephasing representation: tewlve methods for computing time-resolved electronic spectra” (BCH 3118, 15:00)
13.06.2013 Tomas Zimmermann “Measuring nonadiabaticity of quantum molecular dynamics with quantum fidelity and with the on-the-fly ab initio multiple-surface dephasing representation” (BCH 4310, 15:00)
06.06.2013 Marius Wehrle “On-the-fly” (BCH 3118, 15:00)
30.05.2013 Alberto Hernando ” Imaginary-time nonuniform mesh method for solving the multidimensional Schrodinger equation II: Quantum dynamics and applications ” (short presentation) (BCH 3118, 16:00)
23.05.2013 Alberto Hernando ” Imaginary-time nonuniform mesh method for solving the multidimensiona l Schrodinger equation I ” (short presentation) (BCH 3118, 16:00)
16.05.2013 Eduardo Zambrano and Miroslav Sulc “Improving the accuracy and efficiency of time resolved electronic spectra calculations: Cellular dephasing representation with a prefactor correction” (BCH 3113, 16:00)
06.03.2013 Konstantin Karandashev “Using several splittings of Boltzmann operator for Quantum Instanton calculations” (BCH 3118, 14:00)
03.12.2012 Eduardo Zambrano “Cellular dephasing representation meets a prefactor correction” (BCH 3118, 16:00)
29.11.2012 Tucker Carrington “Computing ro-vibrational spectra with an Eckart frame” (BCH 3118, 11:00)
21.11.2012 Marius Wehrle “Several approaches to evaluate time-resolved electronic spectra” (BCH 3118, 16:00)
06.11.2012 Thomas Miller, III “Quantum Dynamics from Classical Trajectories: Direct simulation of charge transfer in enzymes and molecular catalysis” (BCH 3118, 14:00)
25.10.2012 Wolfgang Domcke “Conical intersections and their role in photostability of the building blocks of life” (CH G1 495, 17:15)
18.10.2012 Tomas Zimmermann “Role of sampling in computation of time correlation functions” (Room: BHC 5310, 14:00 )
08.10.2012 Aurelien Patoz “Exact and approximate nonadiabatic quantum dynamics simulations with a time-dependent potential. Application to the pyrazene molecule” (Room: BCH 4310, 15:00)
04.10.2012 Miroslav Sulc “On the connection of the SC-IVR, gaussian basis set methods, and dephasing representation in the context of ultrafast time-resolved electronic spectra calculation” (Room: BCH 3118, 13:00)
02.08.2012 Alberto Hernando “Solvation of Ca atoms attached to Ar clusters in Helium droplets” (Room: BCH 3118, 11:00)
11.07.2012 Marius Wehrle “Azulene – Reaching the end of a never-ending story?!” (Room: BCH 3118, 15:00)
09.07.2012 Eduardo Zambrano “Path Integrals and Quantum Instanton for KIE” (Room: BCH 3118, 15:00)
29.06.2012 Eric Westhof “RNA Architectural Modules and their Detection in RNA Sequences” (Room: SV-1717A, 14:00)
28.06.2012 Sebastien Pfeffer “Host-virus interactions and microRNAs in mammals” (Room: SV-1717A, 14:30)
21.06.2012 Ray Marin “Highly specific methods for the prediction of genes regulated by microRNAs” (Room: BCH-3118, 16:00)
08.06.2012 Jeremy Richardson “Ring-polymer approaches to instanton theory for calculating reaction rates and tunnelling splittings” (Room: BCH-3118, 11:00)
08.05.2012 Tomaz Prosen “Exact non-equilibrium steady state of an open anisotropic Heisenberg spin 1/2 chain” (Room: BCH 2218, 15:30)
26.04.2012 Eduardo Zambrano “Blind spots and semiclassics” (Room: BCH-3118, 16:00 – 18:00)
29.11.2011 Tomas Zimmermann “MSDR_FSSH with CASSCF or MR-CI hopefully with SO in CH2NH4+”
22.11.2011 Ray Marin “Finding the best filter to predict targets for highly and weakly conserved miRNAs”
15.11.2011 Marius Wehrle “On the fly semiclassical dynamics”
08.11.2011 Henar Mendiola “Transition State Theory on the isomerization of LiCN (Chemical Applications for autonomous and time-dependent Normal Forms)”
25.10.2011 Marcin Buchowiecki “PIMC code – new developments”
18.10.2011 Cesare Mollica “Study of the fundamental errors of DR amplitude and its decoupling from statistical errors for both chaotic and integrable type of dynamics”
11.10.2011 Miroslav Sulc “Semiclassical approximations to quantum dynamics II”
15.03.2011 Marius Wehrle “Semiclassical methods for computing spectra” (BCH-3118)
08.03.2011 Miroslav Sulc“Comments on selected semiclassical approximations to quantum dynamics” (BCH-3118);
01.03.2011 Cesare Mollica“New developments on fundamental errors” (BCH-3118)
04.11.2010 Sergio Gonzalez “A first approach to PIMC code”(Room: BCH-5310)
28.10.2010 Cesare Mollica “DR: Phase distributions and error of the approximation in time” (Room: BCH-3118)
21.10.2010 Marius Wehrle “Henon-Heiles system”(Room: BCH-3118)
14.10.2010 Tomas Zimmermann “The new generalizartion of the DR to the mixed classical-quantum dynamics” (Room: BCH-3118)
30.09.2010 Ray Marin “Using conservation and accessibility to predict miRNA targets: stage 2”
19.07.2010 Ray Marin “Using conservation and accessibility to predict miRNA targets: stage 1”
06.07.2010 Tomas Zimmermann “New developments in the code II”
21.06.2010 Tomas Zimmermann “New developments in the code I”
18.06.2010 Cesare Mollica “Dependence on dimensionality of the statistical errors in fidelities”
01.06.2010 Cesare Mollica “Universality classes of fidelities”
13.04.2010 Marius Wehrle “Photoabsorption and pump-probe spectra via the dephasing representation of quantum fidelity”
30.03.2010 Julien Ruppen “Subroutines and Scripts in order to interface Ab-Initio Simulation package with our Fidelity code”
09.03.2010 Cesare Mollica “On the efficiency of DR: final results”
18.02.2010 Ray Marin “Precision of miRNA target predictions: new results on human genome”
16.02.2010 Cesare Mollica “On the accuracy of DR”
11.02.2010 Cesare Mollica “On the efficiency of DR : preliminaries on N-dim systems”
03.12.2009 Marius Wehrle “Evaluation of electronic molecular spectra using quantum fidelity”
19.11.2009 Julien Ruppen “Linear interpolation from ab-initio potential energy surface”
12.11.2009 Tomas Zimmermann “Dephasing representation for calculation of fidelity in the non-adiabatic dynamics”
05.11.2009 Cesare Mollica “Evaluation of the accuracy of dephasing representation of quantum fidelity, compared to quantum and classical fidelities”
29.10.2009 Jiri Vanicek “Finding ground states using quantum dynamics in imaginary time”
Marcin Buchowiecki (presented by Jiri) “Quantum instanton calculation of the temperature dependence of the rate constant”
Ray Marin “Minimum Free Energy structure of RNAs vs. the Boltzmann ensemble: effects on miRNA target prediction”
22.10.2009 Julien Ruppen “Using Ab-Initio Potential to Propagate Wavefunctions and to Compute Fidelity: Gaussian Interface”
15.10.2009 Thomas Seligman “Decoherence of quantum memories by random environments”
08.10.2009 Marius Wehrle and Jiri Vanicek “Efficiency and errors of higher order symplectic integrators for molecular dynamics and split-operator methods for quantum dynamics”
01.10.2009 Tomas Zimmermann “The new dynamics code”
02.04.2009 Ray Marin “Including secondary structure as a probability into a probabilistic model to predict microRNA targets”
02.03.2009 Cesare Mollica “Semiclassical Approximation of Quantum Fidelity: Theory and Application”
26.02.2009 Jiri Vanicek “Estimating the importance of nonadiabatic effects”
12.02.2009 Ray Marin “Computing Probabilities without Periodic Boundary Conditions (PBCs) in the prediction of microRNA targets”
29.01.2009 Tomas Zimmermann “Equilibrium isotope effect in (Z)-1,3-pentadiene, 2-methyl-10-methylenebicyclo[4.4.0]dec-1ene and 5-methylene-2,4,6,7,9-pentamethyl-11,11a-dihydro-12H-naphtacene: Final results”
22.01.2009 Baiqing Li “Sensitivity of CO2 Photodissociation Dynamics to Potential Energy Errors – Quantum and Semiclassical Calculations Results”
11.12.2008 Baiqing Li “Sensitivity of CO2 Photodissociation Dynamics to Potential Energy Errors”
04.12.2008 Tomas Zimmermann “Equilibrium isotope effect in (Z)-1,3-pentadiene, 2-methyl-10-methylenebicyclo[4.4.0]dec-1ene and 5-methylene-2,4,6,7,9-pentamethyl-11,11a-dihydro-12H-naphtacene”
27.11.2008 Emerson Sadurní “Relativistic equations in the study of Graphene”
20.11.2008 Marcin Buchowiecki “Thermal rate constant in quantum instanton theory from path integral Monte Carlo simulations”
13.11.2008 Cesare Mollica “MPI applied to Semiclassical and Classical Fidelity”
06.11.2008 Jiri Vanicek, Ray Marin “Prediction of microRNA targets”
02.10.2008 Baiqing Li “Quantum/Classical dynamics with high-order split-step propagators”
18.09.2008 Cesare Mollica “Semiclassical approximation that is more efficient than both classical and quantum dynamics”
11.09.2008 Tomas Zimmermann “Equilibrium isotope effect in (Z)-1,3-pentadiene”
04.09.2008 Baiqing Li “Optimal dynamic discrimination of similar quantum systems”
28.08.2008 Ray Marin “Graph theoretical approach to compare molecular electrostatic potentials (MEPs)”
Jiri Vanicek “Dephasing representation of quantum fidelity”
14.08.2008 Marcin Buchowiecki “Temperature dependence of rate constant for [1,5]-sigmatropic hydrogen shift in pentadiene”
07.08.2008 Jiri Vanicek “Feynman path integral methods in quantum statistics”