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Elena Akhmatskaya

Group Leader. Ikerbasque Research Professor

Modelling and Simulation in Life and Materials Sciences

My major research interest is in the development of numerical methods for modelling and simulation of complex systems. The main features of my research career have been: Work on the interface of Mathematics, Biology, Chemistry, Physics, Computational Statistics and Computer Science 

Broad diapason of research activities from developing theoretical methods and implementing them on high performance, computers to application of software codes for study of important phenomena and processes.

Collaboration with multi-international academic and industrial partners (Oxford University (UK), Imperial College London (UK), St Andrews University (UK), Berkeley Labs (USA), Accelrys Inc. (USA), NAG (UK), POLYMAT (Spain), energiGUNE (Spain), bioGUNE (Spain) among others).

Work experience:

  • Academic: Cornell University, USA; University of Manchester, Imperial College, UK. 
  • Industrial: Fujitsu Centre for Information Technology, UK. Fujitsu Laboratories of Europe, UK.

  • A macroscopic clock model to solve the paradox of Schrödinger’s cat 

    Sokolovski, D.; Uranga, A.Autoridad BCAM; Akhmatskaya, E.Autoridad BCAM (2024-12-01)
    We propose detecting the moment an atom emits a photon by means of a nearly classical macroscopic clock and discuss its viability. It is shown that what happens in such a measurement depends on the relation between the ...

  • Adaptive multi-stage integration schemes for Hamiltonian Monte Carlo 

    Nagar, L.Autoridad BCAM; Fernández-Pendás, M.; Sanz-Serna, J.M.; Akhmatskaya, E.Autoridad BCAM (2024-01-26)
    Hamiltonian Monte Carlo (HMC) is a powerful tool for Bayesian statistical inference due to its potential to rapidly explore high dimensional state space, avoiding the random walk behavior typical of many Markov Chain Monte ...

  • BayFlux: A Bayesian Method to Quantify Metabolic Fluxes and their Uncertainty at the Genome Scale. 

    Backman, T.W.H.; Schenk, C.Autoridad BCAM; Radivojevic, T.; Ando, D.; Singh, J.; Czajka, J.J.; Costello, Z.; Keasling, J.D.; Tang, Y.J.; Akhmatskaya, E.Autoridad BCAM; Garcia-Martin, H. (2023-11-10)
    Metabolic fluxes, the number of metabolites traversing each biochemical reaction in a cell per unit time, are crucial for assessing and understanding cell function. 13C Metabolic Flux Analysis (13C MFA) is considered to ...

  • A High-Quality Genome-Scale Model for Rhodococcus opacus Metabolism 

    Roell, G.W.; Schenk, C.Autoridad BCAM; Anthony, W.E.; Carr, R.R.; Ponukumati, A.; Kim, J.; Akhmatskaya, E.Autoridad BCAM; Foston, M.; Dantas, G.; Moon, T.S.; Tang, Y.J.; Garcia Martin, H. (2023)
    Rhodococcus opacus is a bacterium that has a high tolerance to aromatic compounds and can produce significant amounts of triacylglycerol (TAG). Here, we present iGR1773, the first genome-scale model (GSM) of R. opacus PD630 ...

  • Tunnelling times, Larmor clock, and the elephant in the room 

    Sokolovski, D.; Akhmatskaya, E.Autoridad BCAM (2021-05-11)
    A controversy surrounding the “tunnelling time problem” stems from the seeming inability of quantum mechanics to provide, in the usual way, a definition of the duration a particle is supposed to spend in a given region of ...

  • Multiscale Modelling and Simulation of Advanced Battery Materials 

    Rincón, M.Autoridad BCAM; García-Daza, F.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.Autoridad BCAM (2021)
    Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a low-carbon economy. To contribute to ...

  • Modified Hamiltonian Monte Carlo for Bayesian Inference 

    Radivojevic, T.; Akhmatskaya, E.Autoridad BCAM (2019-07-22)
    The Hamiltonian Monte Carlo (HMC) method has been recognized as a powerful sampling tool in computational statistics. We show that performance of HMC can be significantly improved by incorporating importance sampling and ...

  • No Time at the End of the Tunnel 

    Sokolovski, D.; Akhmatskaya, E.Autoridad BCAM (2018-08-21)
    Modern atto-second experiments seek to provide an insight into a long standing question: “how much time does a tunnelling particle spend in the barrier?” Traditionally, quantum theory relates this duration to the delay ...

  • Reexamination of continuous fuzzy measurement on two-level systems 

    Sokolovski, D.; Rusconi, S.Autoridad BCAM; Brouard, S.; Akhmatskaya, E.Autoridad BCAM (2017-04-10)
    Imposing restrictions on the Feynman paths of the monitored system has in the past been proposed as a universal model-free approach to continuous quantum measurements. Here we revisit this proposition and demonstrate that ...

  • Non-Markovian models of the growth of a polymer chain 

    Sokolovski, D.; Rusconi, S.Autoridad BCAM; Akhmatskaya, E.Autoridad BCAM; Asua, J.M. (2015-12-31)
    Using simple exactly solvable models, we show that event-dependent time delays may lead to significant non-Poisson effects in the statistics of polymer chain growth. The results are confirmed by stochastic simulation of ...

  • Multiple-time-stepping generalized hybrid Monte Carlo methods 

    Escribano, B.; Akhmatskaya, E.Autoridad BCAM; Reich, S.; Azpiroz, J.M. (2014-12-31)
    Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...

  • Constant pressure hybrid Monte Carlo simulations in GROMACS 

    Fernández-Pendás, M.; Escribano, B.; Radivojevic, T.; Akhmatskaya, E.Autoridad BCAM (2014-12-31)
    Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...

  • Impact of competitive processes on controlled radical polymerization 

    Ballard, N.; Rusconi, S.Autoridad BCAM; Akhmatskaya, E.Autoridad BCAM; Sokolovski, D.; de La Cal, J.C.; Asua, J.M. (2014-12-31)
    The kinetics of radical polymerization have been systematically studied for nearly a century and in general are well understood. However, in light of recent developments in controlled radical polymerization many kinetic ...

  • Interference mechanism of seemingly superluminal tunneling 

    Sokolovski, D.; Akhmatskaya, E.Autoridad BCAM (2013-12-31)
    Apparently "superluminal" transmission, e.g., in quantum tunneling and its variants, occurs via a subtle interference mechanism which allows reconstruction of the entire spatial shape of a wave packet from its front tail. ...

  • Particle Morphology 

    Mercado, Y.R.; Akhmatskaya, E.Autoridad BCAM; Leiza, J.R.; Asua, J.M. (2013-12-31)
    This chapter discusses the morphology of latex particles obtained mainly by (mini)emulsion polymerisation. It describes some applications of these particles, and discusses the factors that influence the particle morphology. ...

  • Causality, 'superluminality', and reshaping in undersized waveguides 

    Sokolovski, D.; Akhmatskaya, E.Autoridad BCAM (2012-12-31)
    We analyse the reshaping mechanism leading to apparently 'superluminal' advancement of a pulse traversing an undersized section of a waveguide. For frequencies below the first inelastic threshold (cut off one), there are ...

  • Hartman effect and weak measurements that are not really weak 

    Sokolovski, D.; Akhmatskaya, E.Autoridad BCAM (2011-12-31)
    We show that in wave packet tunneling, localization of the transmitted particle amounts to a quantum measurement of the delay it experiences in the barrier. With no external degree of freedom involved, the envelope of the ...

More information

No photo GNI-ESDIFF

GNI-ESDIFF

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: National Project
Status: Ongoing Project
BCAM principal investigator: Elena Akhmatskaya
No photo Plan complementario materiales avanzados 2022 - 2025

Plan complementario materiales avanzados 2022 - 2025

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: National Project
Status: Ongoing Project
BCAM principal investigator: Elena Akhmatskaya
No photo ICME23

ICME23

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Ongoing Project
BCAM principal investigator: Elena Akhmatskaya
No photo bG 2016

bG 2016

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Closed
BCAM principal investigator: Elena Akhmatskaya
No photo ARGIA

ARGIA

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Closed
BCAM principal investigator: Elena Akhmatskaya
No photo bG2018

bG2018

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Closed
BCAM principal investigator: Elena Akhmatskaya
No photo ALGORITMO

ALGORITMO

Research area:
Mathematical Modelling with Multidisciplinary Applications (M3A)
Research line:
Modelling and Simulation in Life and Materials Sciences (MSLMS)
Type: Regional Project
Status: Closed
BCAM principal investigator: Elena Akhmatskaya

Numerical Regge pole analysis of resonance structures in state-to-state reactive differential cross sections (DCS_Regge)

This is the third (and the last) code in a collection of three programs [Sokolovski et al. (2011), Akhmatskaya et al. (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atom-diatom chemical reaction. Our purpose is to provide a detailed complex angular momentum (CAM) analysis of the resonance effects in reactive angular scattering. The code evaluates the contributions of a Regge trajectory (or trajectories) to a differential cross section in a specified range of energies. The contribution is computed with the help of the methods described in [Dobbyn et al. (1999), Sokolovski and Msezane (2004), Sokolovski et al. (2007)]. Regge pole positions and residues are obtained by analytically continuing S-matrix element, calculated numerically for the physical integer values of the total angular momentum, into the complex angular momentum plane using the PADE_II program [Sokolovski et al. (2011)]. The code represents a reactive scattering amplitude as a sum of the components corresponding to a rapid “direct” exchange of the atom, and the various scenarios in which the reactants form long-lived intermediate complexes, able to complete several rotations before breaking up into products.

Authors: Elena Akhmatskaya

License: the CPC non-profit use license agreement - Mendeley Data

Download from

https://data.mendeley.com/datasets/gf4gm82n6m/1

Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections (ICS_Regge)

ICS_Regge is a suite of FORTRAN codes for evaluation of the resonance contribution a Regge trajectory makes to the integral state-to-state cross section (ICS) within a specified range of energies. The contribution is evaluated with the help of the Mulholland formula (Macek et al., 2004) and its variants (Sokolovski et al., 2007; Sokolovski and Akhmatskaya, 2011). Regge pole positions and residues are obtained by analytically continuing S-matrix element, evaluated numerically for the physical values of the total angular momentum, into the complex angular momentum plane using the PADE_II program (Sokolovski et al., 2011). The code decomposes an elastic, inelastic, or reactive ICS into a structured, resonance, and a smooth, ‘direct’, components, and attributes observed resonance structure to resonance Regge trajectories.

Authors: Elena Akhmatskaya

License: the CPC non-profit use license agreement - Mendeley Data

Download from

https://data.mendeley.com/datasets/xvgmm8my7k

Extracting S-matrix poles for resonances from numerical scattering data: type-II Padé reconstruction(PADE II)

The code is designed for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the S-matrix element is performed by constructing a type-II Pade approximant from given physical values. The algorithm involves iterative ‘preconditioning’ of the numerical data by extracting its rapidly oscillating potential phase component. The code has the capability of adding non-analytical noise to the numerical data in order to select ‘true’ physical poles, investigate their stability and evaluate the accuracy of the reconstruction. It has an option of employing multiple-precision (MPFUN) package developed by D.H. Bailey wherever double precision calculations fail due to a large number of input partial waves (energies) involved.

Authors: Elena Akhmatskaya

License: the CPC non-profit use license agreement - Mendeley Data

Download from

https://data.mendeley.com/datasets/pt4ynbf5dx

 

Date Title Number Author/s Status
2013-11-19 A Method, Apparatus and Computer Program for Multiple Time Stepping Simulation of a Thermodynamic System 8589127 E. V.  Akhmatskaya, S. Reich  
2013-08-13 A Method, Apparatus and Computer Program for Multiple Time Stepping Simulation of a Thermodynamic System Using Shadow Hamiltonians 8510084 E. V. Akhmatskaya, S. Reich  
2013-05-28 Method, Apparatus and Computer Program for Simulating Behaviour of Thermodynamic Systems US 8452576 S. Reich, E. V. Akhmatskaya, R. H. Nobes  
2011-03-05 Method, Apparatus and Computer Program for Molecular Simulation US007908129  E. V. Akhmatskaya, R. H. Nobes, S. Reich  
2011-01-12 A Method, Apparatus and Computer Program for Multiple Time Stepping Simulation of a Thermodynamic System EP2273395 (A1)  E. V. Akhmatskaya, S. Reich Published
2011-01-12 A Method, Apparatus and Computer Program for Multiple Time Stepping Simulation of a Thermodynamic System Using Shadow Hamiltonians EP2273396 (A1)  E. V. Akhmatskaya, S. Reich Published
2010-02-03 Method, Apparatus and Computer Program for Simulating Behaviour of Thermodynamic Systems GB 2462261 A S. Reich, E. V. Akhmatskaya, R. H. Nobes Published
2009-02-11 Method, Apparatus and Computer Program for Molecular Simulation GB 2451701 A E. V. Akhmatskaya, S. Reich, R. H. Nobes Published

 

Date Title Place
15-07-2019 Assessment and Optimization of Candidate Materials for Energy Applications ICIAM 2019, Mini-symposium "EU-MATHS-IN: Success Stories of Applications", Valencia, Spain
09-07-2019 (Invited seminar) Multiscale Modeling & Simulation of Advanced Energy Materials International Centre for Quantum & Molecular Structures, Department of Physics, Shanghai University, Shanghai, China
08-07-2019 (Invited seminar) Fail-Safe Hamiltonian Monte Carlo Seminar at Department of Mathematics, Shanghai University, Shanghai, China
02-07-2019 (Invited talk) Study of Reactive Angular distributions with the DCS_Regge Software Package Saitama, Japan
07-06-2019 (Invited seminar) Fail-Safe Hamiltonian Monte Carlo Centre de Recerca Matematica (CRM), Barcelona, Spain
03-06-2019 (Invited talk) Multiscale Modelling of Ionic Conduction in Advanced Battery Materials Sitges, Spain
29-01-2019 (Invited talk) No Time at the End of the Tunnel? Weizmann Institute of Science, Rehovot, Israel
26-08-2018 Force field development and advanced force-field simulation of diffusion in solid energy materials 7th EuCheMS Chemistry Congress 2018, Liverpool, UK
31-07-2018 Modelling and Simulation in Life and Materials Sciences (MSLMS) group at Basque Center for Applied Mathematics - BCAM European Consortium for Mathematics in Industry (ECMI) Blog
18-06-2018 Transport of Na in NaxFePO4 cathode material: insights from advanced force-field Molecular Simulations The 2018 E-MRS Spring Meeting and Exhibit, Strasbourg, France
18-06-2018 Mathematically Enhanced Atomistic Simulation of Diffusion in Advanced Energy Materials The 20th European Conference on Mathematics for Industry (ECMI), Budapest, Hungary
03-05-2018 (Invited talk) What is measured by the "weak measurements", and why "the tunneling time" may never be found Quantum Frontiers and Foundations 2018, Bangalore, India
14-03-2018 (Invited talk) Simulation of chemical reactions: software for analyzing resonance effects ICCSME2018, Thessaloniki, Greece
28-09-2017 (Invited seminar) Stochastic Simulation of Continuous Quantum Measurements Laboratory of Mathematics, University of Savoie, France
11-09-2017 (Invited talk) Adaptive splitting integrators for modified Hamiltonian Monte Carlo methods The International Conference on Scientific Computation and Differential Equations, SciCADE 2015, Bath, UK
05-07-2017 (Invited talk) Regge poles as a practical tool: Towards software for analyzing resonance effects in reactive angular distributions Quantum Reactive Scattering XIV, QRS XIV, Trieste, Italy
23-06-2017 (Invited talk) Sampling with modified Hamiltonians in statistical inference Mini-workshop on Monte Carlo and Hybrid Methods, 23 June 2017, Sussex, UK
23-06-2017 (Invited talk) Modified Hamiltonian Monte Carlo methods in practice Mini-workshop on Monte Carlo and Hybrid Methods, 23 June 2017, Sussex, UK25-01-2017
25-01-2017 (Invited seminar) Adaptive splitting integrators for enhancing sampling efficiency of shadow Hamiltonian Monte Carlo methods University of Valladolid, Spain
27-10-2016 (Invited talk) First principles based modeling of prospective materials for Sodium-Ion batteries Workshop on Mathematical solutions for Industry: Success stories and perspectives, 27-28 October 2016, Instituto de Ciencias Matemáticas- ICMAT, Madrid, Spain
29-09-2016 Adaptive Multi-scale Integrators with Optimal Energy Conservation DYNAPEUTICS, Donostia, Spain
21-07-2016 (Invited talk) Adaptive two-stage integrators for sampling algorithms based on Hamiltonian dynamics ICERM topical workshop "Stochastic numerical algorithms, multiscale modeling and high-dimensional data analytics", 18-22 July 2016, ICERM, Brown University, Providence, USA
07-07-2016 Hamiltonian Monte Carlo for high dimensional problems BCAM-IMUVA Summer School on Uncertainty Quantification for Applied Problems, Bilbao, Spain
28-06-2016 (Plenary talk) Towards an atomistic understanding of Sodium-Ion batteries perspectives 10th Congress on electronic structure: Principles and applications, ESPA 2016, Castellon de la Plana, Spain
14-06-2016 First principles based modeling of prospective materials for Sodium-Ion batteries The 19th European Conference on Mathematics for Industry, ESMI 2016, Santiago de Compostela, Spain
09-06-2016 (Invited talk) Modelización y simulación en ciencias de la vida y de materiales: desde los polómeros hasta las baterías Workshop "Las matemáticas y la innovación en el entorno empresarial", BIC Bizkaia, Basque Country, Spain
27-05-2016 (Invited talk) Prediction of Polymers Particles Morphology Development: Models and Methods Fourth International Congress on Multiphysics, Multiscale, and Optimization Problems, Bilbao, Spain
15-02-2016 Adaptive Multi-scale Integrators with Optimal Energy Conservation Workshop "Models for Protein Dynamics 1976-2016", CECAM-HQ-EPFL, Lausanne, Switzerland
04-02-2016 (Invited talk) Mix & Match Hamiltonian Monte Carlo Mathematical Perspectives in Biology, ICMAT, Madrid, Spain
03-02-2016 THE MICROSCOPE IS MATHEMATICS ICMAT
05-01-2016 (Invited talk) Mix & Match Hamiltonian Monte Carlo "MSMSki V & Sixth IMS-ISBA Joint Meeting Bayes Comp", Lenzerheide, Switzerland
11-12-2015 (Invited talk) Mathematical Modeling of Chemical Reactions at Basque Center for Applied Mathematics Workshop on Mathematical Technology Transfer: CTA- IMUS-math-in, Sevilla, Spain
03-11-2015 (Invited talk) Methods for understanding total cross sections of chemical reactions Symposium in honor of Professor A. Lagana "Virtual Environments and Detailed Simulation of Molecular Processes", Perugia, Italy
15-09-2015 (Invited talk) Employing Modified Hamiltonians for Sampling Enhancement in Statistical Simulation The International Conference on Scientific Computation and Differential Equations, SciCADE 2015, Potsdam, Germany
15-09-2015 (Invited talk) Adaptive Multi-scale Integrators with Optimal Energy Conservation The International Conference on Scientific Computation and Differential Equations, SciCADE 2015, Potsdam, Germany
06-09-2015 Atomistic simulations of sodium iron phosphate materials for energy storage applications Psi-k 2015, San Sebastian, Spain
14-08-2015 (Invited talk) Mathematical Modelling of Polymers Particles Production The 8th International Congress on Industrial and Applied Mathematics, ICIAM 2015, Mini-symposium: Success Stories of Spanish Industrial Mathematics with Industry, Beijing, China
11-08-2015 (Invited talk) Mathematical Modelling of Polymers Particles Production The 8th International Congress on Industrial and Applied Mathematics, ICIAM 2015, Mini-symposium: Particle Systems and Particulate Flows in Environmental, Social and Industrial Applications, ICIAM 2015, Beijing, China
16-07-2015 Efficient sampling in multiscale simulation of sodium iron phosphate materials  CECAM-QMD: Next generation quantum based molecular dynamics: challenges and perspectives, Bremen University, Germany
10-07-2015 (Invited talk) Regge Poles as a Practical Tool: Resonances in State-to-sate Integral Cross Sections of the F+HD-> HF+D Reaction Quantum Reactive Scattering XIII, QRS XIII, Salamanca, Spain
28-05-2015 (Invited talk) Multi-Scale Simulation of Advanced Energy Materials BCAM Workshop on Mathematics and its Applications, Bilbao, Spain
27-05-2015 (Invited talk) New Approaches for History Matching in Reservoir Simulation GEA-GAM Workshop "Exploring the Earth", University of Pau, France
05-05-2015 (Invited seminar) Enhanced Sampling with GSHMC Method Seminar at University of Warwick
13-01-2015 (Invited seminar) Modelling of Delayed Processes in Controlled Radical Polymerization Laboratory of Mathematics, University of Savoie, France
04-12-2014 (Invited seminar) Enhanced Sampling hybrid Monte Carlo Methods in GROMACS Package: MultiHMC-GROMACS ITQB, Universidade Nova de Lisboa, Portugal
17-07-2014 Constant Pressure Hybrid Monte Carlo Simulations in GROMACS CCP5/CECAM Summer School 2014, Manchester, UK
15-07-2014 (Invited talk) Resonance Effects in State-to-State Reactive Integral Cross Sections: a Simple Program for Numerical Complex Angular Momentum (CAM) Analysis Quantum Days in Bilbao IV. Mathematical Methods in Atomic and Molecular Physics, Bilbao, Spain
11-07-2014 (Invited talk) Mathematical Modeling of Latex Polymerization Processes The 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications, AIMS 2014, Madrid, Spain
10-07-2014 (Invited talk) Multi-time-stepping Generalized Monte Carlo Methods The 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications, AIMS 2014, Madrid, Spain
01-07-2014 (Invited talk) Computer Software for Understanding Resonances and Resonance-related Phenomena in Chemical Reactions The 14th International Conference on Computational Science and Its Applications ICCSA 2014, Guimaraes, Portugal
22-01-2014 (Invited seminar) Momentum Flips in Generalized Hybrid/Hamiltonian Monte Carlo Methods Universidad de Valladolid, Spain
23-08-2013 Patent Issued for Method, Apparatus and Computer Program for Multiple Time Stepping Simulation of a Thermodynamic System Using Shadow Hamiltonians Spain
24-07-2013 New Hybrid Monte Carlo methods for sampling in Biology, Material Sciences and Statistics  CCP5 Summer School 2013 "Methods in Molecular Simulation", University of Manchester, UK
24-06-2013 Multiscale modeling and simulation of complex systems with the applications in Biology, Materials Sciences and Statistics MSBMS Working Group Seminar, BCAM, Bilbao, Basque Country, Spain 
12-06-2013 (Invited talk) Detailed Complex Angular Momentum (CAM) Analysis of Resonances in the F+HD Reaction The 12th Workshop on Quantum Reactive Scattering (QRS12), Bordeaux, France
11-06-2013 Resonance effects in the angular distributions of the F+HD(0,0,0)->HF(3,0,0)+D reaction The 12th Workshop on Quantum Reactive Scattering (QRS12), Bordeaux, France
03-06-2013 Implementation of Meso-GSHMC Algorithm in Gromacs Molecular Simulation Package The International Workshop on Computational and Theoretical Modeling of Biomolecular Interactions, Dubna, Russia
13-03-2013 (Invited talk) High Performance Computing in BCAM: Simulating Complex Systems at Various Scales HPC-GA 2nd Workshop, Bilbao, Basque Country, Spain
24-01-2013 (Invited seminar) Dynamic modelling of morphology development in multiphase latex particle Universidad de Valladolid, Spain
21-11-2012 (Invited seminar) New Hybrid Monte Carlo methods for efficient simulation of complex systems The Cambridge Crystallographic Data Centre (CCDC), UK
14-09-2012 (Invited talk) Causality, apparent "superluminality" and reshaping in wavepacket propagation ECCOMAS2012, Vienna, Austria
12-09-2012 (Invited seminar) Hybrid Monte Carlo methods for simulation of complex systems  School of Chemistry, St Andrews, Scotland, UK
14-08-2012 (Invited talk) Hybrid Monte Carlo: theoretical results and practical implications Modelling the Dynamics of Complex Molecular Systems, Lorentz Center, Leiden, Netherlands
01-07-2012 (Invited talk) Generalized Shadow Hybrid Monte Carlo: from theory to useful tools 9th American Institute of Mathematical Sciences International Conference on Dynamical Systems and Differential Equations (AIMS 2012), Orlando, Florida, USA
07-06-2012 (Invited talk) Dynamic modelling of morphology development in multiphase latex particle Aquitaine-Euskadi Workshop on Applied Mathematics,  Bilbao, Basque Country, Spain
02-05-2012 Combining stochastic and deterministic approaches within GROMACS  NAIS: State- of-the-Art Algorithms for Molecular Dynamics, Edinburgh, Scotland, UK
13-04-2012 Reports from BCAM Add New Data to Research in Polymer Science NewsRX
19-10-2011 Dynamical modelling of morphology development in multiphase latex particles European Success Stories in Industrial Mathematics
26-07-2011 (Invited talk) Regge poles and chemical reactions: methods, applications and numerics Workshop Quantum Physics Days in Bilbao (2011), UPV/EHU
12-06-2011 (Invited talk) Multiple-time-stepping Hybrid Monte Carlo Methods 5th Symposium on Theoretical Biophysics, TheoBio 2011, Madeira, Portugal
02-06-2011 Meso-GSHMC: A stochastic algorithm for meso-scale constant temperature simulations International Conference on Computational Science, ICCS 2011, Singapore
28-02-2011 (Invited seminar) Generalized hybrid Monte Carlo methods Departamento de Matematica Aplicada, Facultad de Ciencias, Universidad de Valladolid, Valladolid, Spain
17-01-2011 (Invited seminar) New Hybrid Monte Carlo Methods for Efficient Sampling of Complex Systems Escuela Politécnica Superior, Universidad Autónoma de Madrid
19-10-2010 NEW HYBRID MONTE CARLO METHODS FOR EFFICIENT SAMPLING: FROM PHYSICS TO BIOLOGY AND STATISTICS Joint International Conference on Supercomputing in Nuclear Applications and Monte Carlo 2010 (SNA + MC2010), Tokyo, Japan
24-09-2010 (Invited talk) Modelling Complex Systems: From  Polymers to Viruses BCAM-INRIA Meeting, INRIA, Bordeaux, France
15-12-2009 Protecting Future Society through High-Performance Computing (current status of basic infrastructure of our country) ITU Journal, 39,12, (2009)
16-11-2009 (Invited seminar) Enabling Simulation of Complex Systems: Hybrid Monte Carlo Methods BCAM, Basque Country, Spain
01-09-2009 Protecting Future Society through High-Performance Computing (research and development front line features). FUJITSU Journal, 60, 5 (2009), 433 - 437
24-09-2010 (Invited talk) Modelling Complex Systems: From  Polymers to Viruses BCAM-INRIA Meeting, INRIA, Bordeaux, France
15-12-2009 Protecting Future Society through High-Performance Computing (current status of basic infrastructure of our country) ITU Journal, 39,12, (2009), 6-9
16-11-2009 (Invited seminar) Enabling Simulation of Complex Systems: Hybrid Monte Carlo Methods BCAM, Basque Country, Spain
01-09-2009 Protecting Future Society through High-Performance Computing (research and development front line features). FUJITSU Journal, 60, 5 (2009), 433 - 437
03-04-2009 (Invited talk) Hybrid Monte Carlo Methods for Biomolecular Simulation Centre for Computational Science, University College London, London, UK
19-09-2008 (Invited talk) Biomolecular Simulation: Focus on Health-Related Applications Eisai Ltd, London, UK
24-10-2006 (Invited seminar) A Novel Approach for Effective Sampling Computing and Communication Centre, Kyushu University, Japan
08-10-2006 (Invited talk) Targeted Shadowing Hybrid Monte Carlo: A Novel Approach for Biomolecular Simulation Gordon Research Conference on Computational Chemistry, Switzerland
06-02-2006 (Invited seminar) Biomolecular Simulation research in FLE Integrative Biology Project Meeting, Oxford University, UK
19-01-2006 Enabling Biomolecular Simulations on Peta-Scale Computers HPCS2006, Tokyo, Japan
22-02-2004 (Invited seminar) Alternative algorithm for Sampling of the Phase Space of Large Molecules Pande Lab, Stanford University, CA, USA
20-11-2003 Parallelization of the Molecular Orbital Program MOS-F  AIChE 2003 Annual Meeting, San Francisco, California, USA
12-09-2001 (Invited talk) Achieving High Performance in Computational Chemistry Codes on Modern Computers Electronic Structure of Solids and Surfaces, EuroConference on Computer Simulation of   Complex Interfaces, Giens, France
06-09-1999 Parallel CASTEP: An Ab Initio Study of the Structural and Electronic Properties of  Aluminosilicate Garnets and Katoite 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, Rome, Italy
01-06-1999 Structural and Electronic Properties of Aluminosilicate Garnets under Pressure: An Ab Initio Study E-MRS 1999 Spring Meeting, Strasbourg, France
15-11-1998 Parallel CASTEP: An Ab Initio Study of the Structural and Electronic Properties of the Garnet Pyrope under Pressure AIChE 1998 Annual Meeting, Topical Conference on ?Applying Molecular Modeling and Computational Chemistry?, Miami Beach, Florida, USA
14-09-1998 (Invited talk) MPI CASTEP: Application to the Compressibility of Garnets European Material Science User Group Meeting, Paris, France
20-11-1996 (Invited seminar) A Big Move Monte Carlo Algorithm Atomistic Simulation Group, Queen's University Belfast, Belfast,   Northern Ireland
25-07-1996 A Novel Parallel Big Move Monte Carlo Algorithm: Application to the Simulation of Water Clusters The 2nd European Cray MPP Workshop, Edinburgh, UK
06-06-1994 Transport Coefficients of Dense Inhomogeneous Fluids: Comparison of Theory and Simulations 4th Liblice Conference on the Statistical Mechanics of Liquids, Lake Milovy, Czech  Republic
21-11-1993 Transport Coefficients of Dense Inhomogeneous Fluids Confined in Narrow Capillary Pores AIChE Annual Meeting, St Louis, Missouri, USA

 

  • An Introduction to Monte Carlo methods: Extensions, Variations and Applications of Monte Carlo Method - BCAM & UPV/EHU Courses 2012-2013 (BCAM)
  • Workshop on Dynamical Systems and Applications, Bilbao, Basque Country - Member of Scientific Committee - 10-11-December, 2013
  • 9th American Institute of Mathematical Sciences International Conference on Dynamical Systems and Differential Equations (AIMS 2012), Orlando, USA - Special Session Organizer - 1-5 July, 2012
  • Mini-symposium on Non-linear dynamics applied to biological modelling, Bilbao, Basque Country - Member of Organizing Committee - 09 February, 2012
  • The Second HPC-GA Workshop, Bilbao, Basque Country - Member of Organizing Committee - 11-15 March, 2013
  • Quantum Days in Bilbao IV:  Mathematical Methods in Atomic and Molecular Physics, Bilbao, Spain - Organizer - 15-16 July, 2014
  • 10th American Institute of Mathematical Sciences Conference on Dynamical Systems, Differential Equations and Applications (AIMS 2014), Madrid, Spain - Special Session Organizer - 07-11 July, 2014 
  • The International Conference on Scientific Computation and Differential Equations, SciCADE 2015, Enhanced Sampling Methods, Minisymposium, Potsdam, Germany - Special Session Organizer - 14-18 September, 2015
  • Quantum Days in Bilbao V: Mathematical Methods in Atomic and Molecular Physics - Satellite of QRS XIII, Bilbao, Spain - Organizer - 13-14 July, 2015
  • BCAM - IMUVA Summer School on Uncertainty Quantification for Applied Problems, Bilbao, Basque Country, Spain - Organizer - 4-7 July, 2016
  • 131st European Study Group with Industry (ESGI), Bilbao, Basque Country, Spain - Member of Scientific Committee - 15-19 May, 2017
  • Mini-symposium "Advances in Modelling Multiscale Systems and their Applications", the VIII International Conference on Coupled Problems in Science and Engineering, Coupled 2019, Sitges, Spain - Organizer - 3 June, 2019 - 5 August, 2019
  • International Summer School on Fractional and Other Nonlocal Models, Bilbao, Basque Country, Spain - Organizer - 28-31 May, 2018
  • 150th European Study Group with Industry (ESGI), Bilbao, Basque Country, Spain - Member of Scientific Committee - 21-25 October, 2019