Operator University

CURRICULUM VITAE

PERSONAL DETAILS

NAME Manuel Pérez Jigato

ADDRESS KU Leuven

Institute of Nuclear and Radiation Physics and INPAC

Department of Physics and Astronomy

Celestijnenlaan 200D

3001-Leuven

Belgium

PHONE NR +32 (0)16 32 7145

E-MAIL ******.***********@***.********.**

************@**************.**

************@*****.***

PRIVATE ADDRESS 31 Sint-Jansstraat bus 2

3080-Tervuren, Belgium

PRIVATE PHONE NR +32 (0)2 687 3660

DATE/PLACE OF BIRTH May 4th 1966, Sevilla, Spain

NATIONALITY Spanish

MARITAL STATUS Married (two children)

MOTHER TONGUE Spanish

UNIVERSITY DEGREES

University of Cambridge (Darwin College), UK, December 9th, 1995

Doctor of Philosophy, Surface Science

University of Aberdeen, UK, June 28th, 1991

Master of Science, Advanced Analytical Chemistry

Universidad de Sevilla, Spain, September 5th 1989

Bachelor of Science – Chemistry

PROFESSIONAL EXPERIENCE

KU Leuven, IKS

Postdoctoral Research Fellow, March 1st 2008 – Feb 28th 2010

Dr Stefaan Cottenier

Theory of transparent-conducting oxides

Ab-Initio Density-Functional Theory and Many-Body Perturbation Theory GWA calculations have been carried out by means of the ABINIT package and High-Performance Computing. The band-structure of the conventional basis oxides for n-type TCOs, ie, SnO2 (rutile), ZnO (wurtzite), In2O3 (bixbyite), CdO (rock-salt) and of related oxides (SnO -lytharge- ) has been computed with norm-conserving pseudopotentials that include the full shell of d-electrons (ie, s and p) in valence. Furthermore, other oxides (Ga2O3), peroxides (CdO2, ZnO2, SnO2), hydroxides (Zn(OH)2, Cd(OH)2, In(OH)3) and oxyhydroxides (InOOH, GaOOH) with larger band-gaps

have been studied in order to identify suitable transparent conducting materials within the UV. Point defect systems leading to suitable TCOs have been also computed.

Universidad Autónoma de Madrid, Departamento de Física de la Materia Condensada

Postdoctoral Research Fellow, Feb 15th 2007 – Feb 14th 2008

Prof Felix Yndurain and Prof Rodolfo Miranda

Phonons of Nanostructures

A first principles calculation (VASP software) of the vibrational modes of Pb(111) thin films of thickness up to 14 layers reveals the existence of localized vibrational modes at the slab’s surface. Both longitudinal and transverse surface modes localized a few atomic layers are found at energies above the bulk bands. The frequency of these modes presents a bilayer oscillatory behavior. The electron-phonon interaction of the slab’s quantum well states is also calculated. We find a large (small) deformation potential for the lowest unoccupied (highest occupied) quantum well state. Its absolute value is also oscillatory with the number of layers.

On the other hand, Spin-Orbit-Interaction effects of the ultra-thin Pb(111) films were investigated as well.

Furthermore, during this period of time I acquired experience with the Munich Spin-Polarised Relativistic KKR-ASA code of Prof H Ebert, specifically in the computation of X-ray absorption and XMCD spectroscopy of disordered alloys (Fe-Cu alloys of varying composition), using CPA.

Max.Planck Institut fuer Mikrostrukturphysik, Halle

Postdoctoral Research Fellow, Nov 22nd 2004 – Feb 14th 2007

Dr Jamal Berakdar

Electron Correlation Mapping

I would like to refer next to my job for developing a k-space quantum scattering formalism based on the screened interaction in the frequency representation for (e,2e) spectroscopy of surfaces (MPI-Halle). Many codes of solids were studied as sources of the screened interaction (W), in particular ADF-BAND for time- dependent current-dft and the GW code within ABINIT. The former is imple-

mented on the Kohn-Sham representation, and directly uses the KS matrix-elements for efficient computation of the macroscopic dielectric function, and it had to be discarded. I was successful in developing further the RPA microscopic dielectric function within the GW ABINIT code, into the microscopic screened interaction, and to extract all the elements of the microscopic screened interac-

tion for silicon. However, the problem at hand was a surface - NaCl(100) -, and, leaving aside the problem of excitons, our computer power was not sufficient to tackle the latter and produce publishable results for a realistic surface.

Helsinki University of Technology, Laboratory of Physics

Postdoctoral Research Fellow, August 1st 2001 – July 31st 2004

Prof Risto M Nieminen

Time dependent Density Functional Theory: optical properties of solids and

Nanostructures

On the theoretical/computational development side, I devoted my job with Prof Risto M Nieminen to writing time-dependent density functional theory codes for both solids and nanostructures -two dimensional interfacial quantum-dots, molecules and jellium spheres- A real-space real-time formalism was employed starting with the ground state MIKA (multigrids instead of k-space) suite of

codes, with fortran90. Numerical inital-value problem methods were tested (matlab) and impletented, particularly those within geometric numerical integration: split-operator. Since the skeleton of MIKA is a finite-differences method, and mathematically this is proven to produce numerical chaos after

time-propagation (even in 1D), I concentrated on developing suitable interpolation schemes. The application and the study of the OCTOPUS real-space real-time code for time-dependent DFT was very valuable. OCTOPUS (at that time) had a less sofisticated ground state solver based on conjugate gradients, but still the numerical analysis features of the initial value (ground state single-

particle wavefunctions) are identical to our MIKA wavefunctions (in 3D). As an example, it is possible to compute the ground state and propagate in time a diatomic molecule (Na2), but if you try a more realistic example (C80), the ground state will explode after time propagation. My conclusion was that either a ground state method with analytical basis functions or else, spectral methods

(hp elements) are required in order to carry out robust time-evolution calculations. Nowadays, mathematicians have developed very powerful floating-point arithmetics numerical software which could allow the interpolations required when you start from a finite-difference setting. In 2D -quantum dots-, the time-propagation suffers of less severe numerical chaos, as we were able to prove for very high frequencies harmonic oscillators, but eventually scaling leads to numerical blow-up.

University of Cambridge, Department of Chemistry

DSM Postdoctoral Research Fellow, Oct 22nd 1998 – May 31st 2001

Prof David A King

Molecular Modelling of Heterogeneous Catalysis

My experience in performing ab-initio calculations applied to industrial catalysis problems directly posed by DSM Research is to be emphasized : one of their chemical plants in Geleen (The Netherlands) is dedicated to the production of -caprolachtam, the monomer used in the fabrication of Nylon-6; we investigated one catalytic step, which is the production of hydroxilamine on Pd catalysts under high H2 pressure conditions; total-energy, force and stress calculations of the adsorption of NO

on -PdH{111} allowed us to identify the extended properties of the surface as those of a noble metal surface and the local properties associated to the different adsorption sites of NO as governed by transition metal character (Pd); as a result of such variety (100 % spin-polarised weakly chemisorbed NO states were identified as well) we identified stable NO dimers forming on the -PdH{111}

surface, as had been previously found both experimentally and theoretically on Ag{111} - this is unpublished work in collaboration with DA King and financed by DSM Research -.

Universite Louis Pasteur, IPCMS

Postdoctoral Research Fellow, Jan 15th 1998 – Oct 15th 1998

Prof H Dreyssé

Real Space TB-LMTO-ASA of non-collinear magnetism

Magnetic Anisotropy Energies of crystalline Fe-Pd (100) multilayers and surfaces were computed by means of the rs-tb-lmto-asa code developed by Lorenz and Hafner at Vienna University of Technology. Spin-Orbit-Interactions and Non-Collinear Spin-DFT were explicitly considered in the computations.

Further expertise with the Stuttgart TB-LMTO-ASA (k-space) and the FP-LMTO code of John Wills was acquired.

Fritz-Haber Institut der MPG, Berlin

Postdoctoral Research Fellow, Oct 15th 1996 – Dec 30th 1997

Prof Matthias Scheffler

Ab Initio Studies of the Pt(100) surface hex reconstruction

The FLAPW code WIEN97 was applied to large scale computations of the surface energies and stresses associated to the hex-reconstruction of Pt(100), using a 5x1 model. A scalar-relativistic algorithm was used for the calculations, with no explicit account for Spin-Orbit-Interaction effects.

University of Cambridge, Department of Chemistry

Oppenheimer Postdoctoral Research Associate, Aug 1st 1995 – Oct 14th 1996

Prof David A King

Ab Initio Molecular Dynamics at extended metal surfaces

The chemisorption of NO on Ag(111) was studied by means density-functional theory and the planewave pseudopotentials (CASTEP program package). The important effect of the spin-polarised ground state of the weakly chemisorbed NO molecule on silver as well as of the formation of the more stable NO dimers on the surface were identified as crucial for the characterisation of the very-low temperature catalytic process involved in the production of NO2 after NO adsorption on silver.

PUBLICATION LIST

“Inner-shell spectroscopies of solid and gaseous alkylidine tricobalt nonacarbonyl complexes”

AP Hitchcock, MJ McGlinchey, AL Johnson, WK Walter, M Pérez Jigato, DA King, D Norman, E Rühl, C Heinzel, H Baumgärtel J Chem Soc Faraday Trans 89 (1993) 3331

“The temperature dependent effect of adsorbate hindered vibrations on NEXAFS

analyses: NO on Pd{110}”, M Pérez Jigato, WK Walter, DA King, Surf Sci 301 (1994) 273

“Soft X-ray photoabsorption of the NO dimer” M Pérez Jigato, V Termath, P Gardner, NC Handy, DA King, S Rassias, M Surman, Mol Phys 85 (1995) 619

“Characterisation and orientation of adsorbed NO dimers on Ag{111} at low temperatures”

WA Brown, P Gardner, M Pérez Jigato, DA King J Chem Phys 102 (1995) 7277

“Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters”

M Pérez Jigato, K Somasundran, V Termath, NC Handy, DA King Surf Sci 380 (1997) 83

“The chemisorption of spin polarised NO on Ag{111}” M Pérez Jigato, DA King and A Yoshimori

Chem Phys Letters 300 (1999) 639

“The crystalline surfaces of B-PdH{111}: Ideal surface terminations of a stoichiometric bulk compound relevant to heterogeneous catalysis” M Pérez Jigato, B Coussens, DA King J Chem Phys 118 (2003) 5623

“First-Principles calculation of localized surface phonons and the electron-phonon interaction at

Pb(111) thin films” F Yndurain, M Pérez Jigato, Phys Rev Letters 100 (2008) 205501

CONFERENCES

First European Summer School in Surface Science, Cambridge Sept 21-27 1991

TALK: “Orientation of molecular adsorbates on metal single crystal surfaces”

1991-Meeting of Condensed Matter and Materials Physics, Institute of Physics,

Birmingham, December 17-19 1991 POSTER: “Adsorbate orientation determination by NEXAFS: Influcence of soft mode vibtrations”

Workshop on NEXAFS. Structure and chemical bonding of adsorbates May 18-20 1992, Utö Island, Stockholm archipelago, Sweeden. INVITED TALK: “Adsorbate vibrations with NEXAFS”

Total-Energy and Car-Parrinello dynamical type of calculations, Summer School on the Electronic Structure of Solids, CCP9, Cambridge, July 1992

Faraday Discussion No 96: Dynamics at the Gas-Solid interface, Sept 13-15 1993, Cambridge, UK

Quantum Chemical Aspects of Heterogeneous Catalysis, Berlin, Germany June 26-28, 1994 TALK: “NO on Pd(110): A finite cluster DFT study”

Summer School in Quantum Chemistry, The Tenth Laredo Summer Courses, University of Cantabria/City Council of Laredo, Sept 4-14 1994, Laredo, Spain

TALK: “Orientation and local electronic structure of adsorbates: DFT studies”

Surface Science in Cambridge 1995, St John´s College, Cambridge, UK, May 3rd 1995

TALK: “Identification of monolayer and multilayer NO dimers on Ag{111} by

NEXAFS and simulation by DFT excited state calculations”

Workshop on Chemical Reaction Dynamics at Surfaces, ESF, Madrid, Sept 27-30 1995

SouthEast Universities Postgraduate Surface Reactivity Symposium Sept 17, 1996, University of Reading, Department of Chemistry TALK: “Is there an unpaired electron in NO adsorbed on Ag{111}?”

Second Psi-k computer course on molecular dynamics, Nov 4-9 1996, FHI der MPG, Berlin

Growth, Structure and Magnetism of Thin Films, International Symposium, May 2-3, 1997, Harnack House (MPG) Berlin

Course in “Numerical Methods in Electronic Structure Theory”, by JM Wills, IPCMS-GEMME, Strasbourg, March-April 1998

Second Anual Meeting of the TMR Network on Interface Magnetism, June 5-7, 1998,

TU Wien, Viena (Forschungszentrum Computerunterstütze Materialwissenchaften)

Workshop on the TB-LMTO method, Oct 2-5, 1998, Mont Sainte Odile, France

(ORGANISATION)

International Symposium on Surface and Interface: Properties of different symmetry crossings”, Nov 19-21 1998, Tokyo Institute of Technology,

POSTER: “The evolution of noble metal surface states with NO adsorption”

European Conference on Surface Science 19, Sept 5-8 2000, Madrid, POSTER:

"NO adsorption on B-PdH(111): a first principles study“

The Frontier Symposium on the Interaction between Particle Beams and Matter at OUS,

The Simulation Science Center, Okayama University of Science, Okayama, Japan,

Jan 27-28 2003, INVITED TALK: "Evolution operator in Time-Dependent Density Functional Theory"

EXCITING Summer School: DFT beyond the ground state, Riksgrassen, Sweeden, June 22-30 2003, POSTER: "Evolution operator in Time-Dependent Density-Functional Theory"

Hands-on Course: LDA+DMFT, May 17-20 2005, Institute for Theoretical Physics, University of Hamburg

Psi-k 2005, Toward atomistic materials design, Schwäbisch Gmünd, Germany, Sept 17-21 2005, POSTER: "(e,2e) spectroscopy from the TD-DFT dressed interaction"

Electronic excitations and spectroscopies: Theory and Codes, December 11-15 2006, CECAM, Lyon, France

Second workshop on ab initio phonon calculations, Cracow, December 6-8, 2007, POSTER: "The spin-orbit coupling of quantum well states at Pb(111) thin films"

IEEE International Magnetics Conference (INTERMAG-08), Madrid, Spain,

CONTRIBUTED TALK: “Tailoring the magnetic properties of all-ferromagnetic artificial FeCu(111) alloy thin films”

13th Nanoquanta-ETSF workshop on electronic excitations: Theoretical Spectroscopy and Quantum Transport, Pugnochiuso, Italy, Sept 22-27, 2008, POSTER: "Quasiparticle Calculations of TCOs"

13th Nanoquant

Workshop on computer simulation of oxides: Dopants, defects and surfaces: 9-11 Sept 2009, Trinity College Dublin, Ireland, POSTER: “TCOs in the UV: a first-principles investigation of In(OH)3, Zn(OH)2, Cd(OH)2, InOOH, GaOOH, ZnO2, CdO2, SnO2”

INVITED SEMINARS

Fritz-Haber-Institut der MPG, Theory Department, Berlin "Spin polarisation and chemisorption of NO on Ag{111}", 1996

Institut de Physique et Chimie des Materiaux de Strasbourg, ULP, Strasbourg, Group of Metallic Materials "Total energy studies of adsorption and reconstruction of metal surfaces", 1997

Laboratorio de Sistemas Pequeños y Nanotecnología, CSIC, Madrid "Total energy studies of adsorption and reconstruction of metal surfaces", 1997

European Synchrotron Radiation Facility, Condensed Matter Theory, Grenoble "Total energy studies of adsorption and reconstruction of metal surfaces", 1998

Universitá Degli Studi di Padova (Physics Dept), Padua, "Planewave-pseudopotentials theory of NO adsorption on metals and metal hydride surfaces", 2001

Institute for Transuranium Elements (JRC), Actinide Research, Karlsruhe, "Planewave-pseudopotentials theory of NO adsorption on metals and metal hydride surfaces", 2001

University of Tokyo (Physics Dept), Tokyo "Evolution operator in Time-Dependent density-Functional Theory", 2003

Max-Planck-Institut fuer Mikrostrukturphysik, Theory Dept, Halle (Saale),

"Numerical methods in Time-Dependent Density Functional Theory", 2004

Universidad Autónoma de Madrid, Facultad de Ciencias, Dept Fisica de la Materia Condensada

"Electron-electron coincidence spectroscopy of solids, surfaces and molecules from the many-body screened interaction", 2006

KU Leuven, Instituut voor Kern- en Stralingsfysica, "First-Principles electronic and vibrational properties of Pb(111) thin films", 2008

Université catholique de Louvain, Unité de PhysicoChimie et de Physique des Matériaux, "First-Principles Design of Transparent Conducting Oxides", 2008

National Nanotechnology Laboratory, Theoretical and Computational division, CNR-INFM, Lecce, "First-Principles electronic and vibrational properties of Pb(111) thin films", 2010

Forschungszentrum Jülich GmbH, Institut für Festkörperforschung, Theory I, "First-Principles electronic and vibrational properties of Pb(111) thin films", 2010

REFERENCES

Prof Sir David A King, FRS, 1920 Professor of Physical Chemistry

Dept of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK

Phone +44-122*-******, e-mail: *****@***.**.**

Prof Akio Yoshimori, Professor of Theoretical Physics

Dept of Simulation Physics, Okayama University of Science, 1-1 Ridai-Cho. Okayama 700-0005, Japan

Phone +81-86-256-**** e-mail ****@**.***.**.**,***********@******.**.**,*****@*****.***.**.**

Risto M Nieminen, Professor

Department of Applied Physics, Helsinki University of Technology, P.O.Box 1100, FIN-02015 TKK (Finland)

Phone +358-*-***-***** e-mail *****.********@***.**

Prof Felix Yndurain, Professor of Condensed Matter Physics,

Universidad Autónoma de Madrid, Facultad de Ciencias, Edif Fac Ciencias, Módulo C-III, Despacho 603, Campus de Cantoblanco, C/. Francisco Tomás y Valiente 7, 28049-Madrid, Spain

Phone +34-914****** e-mail *****.********@***.**

Prof Rodolfo Miranda Soriano, Professor of Condensed Matter Physics

Instituto Madrileño de Estudios Avanzados en Nanociencia, Universidad Autónoma de Madrid, IMDEA-Nanoscience, Edif Fac Ciencias, Módulo C-IX, Campus de Cantoblanco, C/. Francisco Tomás y Valiente 7, 28049-Madrid, Spain

Phone +34-91-497-**-** / 51 e-mail *******.*******@*****.***

EDUCATION

PhD (Physical Chemistry) March 1st 1991 – July 31st 1995

ADDRESS Department of Chemistry

University of Cambridge

Lensfield Road

Cambridge CB2 1EW

UK

THESIS NEXAFS studies of molecular adsorbates on metal single crystal surfaces

ADVISOR Prof David A King

MSc (Advanced Analytical Chemistry) September 1st 1989 – November 22nd, 1990

ADDRESS Department of Chemistry

Universitiy of Aberdeen

Meston Walk

Meston Building

Old Aberdeen

Aberdeen AB9 2UE

UK

THESIS Materials characterisation through surface analysis

ADVISOR Dr Iain L Marr

ACADEMIC HONORS

European Social Fund 1989-1990

Ministerio de Educacion y Ciencia, Programa de FPI en el extranjero 1991-1994

Ernest Oppenheimer Fund, Oppenheimer Research Associate 1994-1996

Max-Planck-Gesellschaft Stipendium. 1996-1997

Interface Magnetism TMR network postdoctoral fellowship, 1998

DSM Research postdoctoral fellowship 1999-2001

Excitation and Dynamics TMR network postdoctoral fellowship, 2001- 2004

MPI stipendium, November 2004- February 2007

NANOMAGNET network postdoctoral fellowship Feb 2007-Feb 2008

FWO postdoctoral fellowship, March 2008-Feb 2010

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