Ψk Newsletters & Highlights


Current Issue


Highlight 126 - Cisplatin resistance in anticancer therapy: insights by hybrid Car-Parrinello/molecular mechanics simulations,Vania Calandrini (Jülich, Germany), Giulia Rossetti (Jülich, Germany), Trung Hai Nguyen (Jülich, Germany), and Paolo Carloni (Jülich, Germany)



The templates for the highlights and workshop reports can be found in Newsletter 67 or downloaded here.




Past Highlights






Highlight 125 - Theory of solid/electrolyte interfaces, Axel Groß (Universität Ulm, Germany)




Highlight 124 – Density Functional Theory: Past, present, ...future?, R. O. Jones (Forschungszentrum Jülich, Germany)




Highlight 123 – Atomistic Spin Dynamics and Surface Magnons, Corina Etz (Uppsala University, Sweden), Lars Bergqvist (KTH Royal Institute of Technology, Sweden), Anders Bergman (Uppsala University), Andrea Taroni (Uppsala University), and Olle Eriksson (Uppsala University)




Highlight 122 – Success Stories 1-9 of Eminent Research in Ab-initio calculations, Peter Dederichs (Forschungszentrum, Jülich)

Highlight 122 – Success Story 10, Chris J. Pickard (University College London), and  Richard J. Needs (Cambridge University)




Highlight 121 - Generalized Langevin equation thermostats for ab initio molecular dynamics, Michele Ceriotti (École Polytechnique Fédérale de Lausanne, Switzerland)







Highlight 120 - The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science, Andreas Marek (Garching, Germany), Volker Blum (Berlin, Germany and Durham, USA), Rainer Johanni (Garching and Berlin, Germany), Ville Havu (Aalto, Finland), Bruno Lang (Wuppertal, Germany), Thomas Auckenthaler (Garching, Germany), Alexander Heinecke (Garching, Germany), Hans-Joachim Bungartz (Garching, Germany), Hermann Lederer (Garching, Germany)



Highlight 119 - Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals, Ismaila Dabo (Penn State University), Andrea Ferretti (CNR-IN Modena), Giovanni Borghi (Ecole Polytechnique Lausanne), Ngoc Linh Nguyen (Ecole Polytechnique Lausanne), Nicolas Poilvert (Penn State University & University Paris East), Cheol-Hwan Park (National University Seoul), Matteo Cococcioni (Ecole Polytechnique Lausanne), Nicola Marzari (Ecole Polytechnique)

Newsletter Past Issues

Past Highlights

Newsletter 118 -  August 2013 - (pdf – 1.1 MB)


Highlight 118   Review: Chemical and van der Waals Interactions at Hybrid Organic-Metal Interfaces, Nicolae Atodiresei, Vasile Caciuc, Predrag Lazic and Stefan Bluegel (Juelich, Germany)


Newsletter 117 -  June 2013 - (pdf – 0.75 MB)


Highlight 117   Dynamical Screening Effects in Correlated Electron Materials – A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: ``GW+DMFT'', Silke Biermann (Ecole Polytechnique Palaiseau, France)


Newsletter 116 -  April 2013 - (pdf – 0.81 MB)


Highlight 116 – A report on the DPG 2013 Spring meeting and the Volker Heine symposium, Nicola Marzari (Ecole Polytechnique Federale de Lausanne, Switzerland)


Newsletter 115 -  February 2013 - (pdf – 0.27 MB)


Highlight 115– Reflections on the Life and Science of Balazs L. Gyorffy (1938-2012) “Life without U”, G. Malcolm Stocks (Oak Ridge National Laboratory, USA), Walter M. Temmerman (Daresbury Laboratory, UK), Julie B. Staunton (University of Warwick, UK), James F. Annett (University of Bristol, UK), Ingrid Mertig (University and MPIfM Halle, Germany), Peter Weinberger (Formerly, Technical University Vienna, Austria), and Paul J. Durham (Daresbury Laboratory, Germany)


Newsletter 114 -  December 2012 - (pdf – 0.78 MB)

Highlight 114 – Many-Body van der Waals Interactions in Biology, Chemistry and Physics, Robert A DiStasio Jr. (Princeton, USA), Vivekanand V Gobre (Berlin, Germany), and Alexandre Tkatchenko (Berlin, Germany)

Newsletter 113 -  October 2012 - (pdf – 0.7 MB)

Highlight 113 – First-principles DFT+U study of radiation damage in UO2: f electron correlations and the local energy minima issue, Michel Freyss (Cadarache, France), Boris Dorado (Cadarache & Arpajon, France), Marjorie Bertolus, Gerald Jomard, Emerson Vathonne, Philippe Garcia (Cadarache, France), Bernard Amadon (Arpajon, France)

Newsletter 112 -  August 2012 - (pdf – 2.5 MB)

Highlight 112 – First-principles design of magnetic oxides, A. Ernst, G. Fischer, P. Buczek, S. Ostanin (Halle, Germany), M. Daene (LLNL, USA), I. V. Maznichenko, A. Marmodoro, M. Hoffmann, W. Hergert (Halle, Germany), L. V. Bekenov (Kiev, Ukraine), V. N. Antonov (Kiev, Ukraine and Halle, Germany), I. Mertig (Halle, Germany), J. B. Staunton (Warwick, UK), N. Sanchez, M. C. Munoz (Madrid, Spain),M. Lueders, L. Petit, Z. Szotek and W. M. Temmerman (Daresbury, UK)

Newsletter 111 -  June 2012 - (pdf – 10.5 MB)


Highlight 111 – Anisotropy of spin relaxation and transverse Transport in metals, Yuriy Mokrousov, Hongbin Zhang, Frank Freimuth, Bernd Zimmermann, Nguyen H. Long, Juergen Weischenberg (Juelich, Germany), Ivo Souza (San Sebastian, Spain), Phivos Mavropoulos and Stefan Bluegel (Juelich, Germany)

Newsletter 110 -  April 2012 - (pdf - 0.64 MB)

Highlight 110 - TDDFT in massively parallel computer architectures; the OCTOPUS project, Xavier Andrade (Harvard, USA), Joseba Alberdi-Rodriguez (Donostia, Spain), David A. Strubbe (Berkeley, USA), Micael J. T. Oliveira, Fernando Nogueira, (Coimbra, Portugal), Alberto Castro (Zaragoza, Spain), Javier Muguerza, Agustin Arruabarrena (Donostia, Spain), Steven G. Louie (Berkeley, USA), Alan Aspuru-Guzik (Harvard, USA), Angel Rubio (Donostia Spain & Berlin Germany), and Miguel A. L. Marques (Lyon, France)

Newsletter 109 -  February 2012 - (pdf - 1.36 MB)

Highlight 109 - Self-Interaction Correction in Density Functional Theory: The Road Less Traveled, Mark R Pederson (Washington DC, USA) and John P Perdew (Tulane, USA)


Newsletter 108 -  December 2011 - (pdf - 0.8 MB)

Highlight 108 - Hybrid functionals and GW approximation in the FLAPW method, Christoph Friedrich, Markus Betzinger, Martin Schlipf, and Stefan Bluegel (Juelich, Germany) and Arno Schindlmayr (Paderborn, Germany)

Newsletter 107 -  October 2011 - (pdf - 0.6 MB)

Highlight 107 - Calculation of Dispersion Energies, John F Dobson and Timothy Gould (Nathan, Australia)

Newsletter 106 -  August 2011 - (pdf - 1.1 MB)

Highlight 106 - Non-collinear magnetism induced by frustration in transition-metal nano-structures deposited on surfaces, Samir Lounis and Phivos Mavropoulos (Juelich, Germany)

Newsletter 105 -  June 2011 - (pdf - 1.5 MB)

Highlight 105 - Advancing DFT to finite temperatures: Methods and applications in steel design, T Hickel (MPIE Duesseldorf, Germany), B Grabowski (LLNL, USA), F Koermann (MPIE Duesseldorf, Germany), and J Neugebauer (MPIE Duesseldorf, Germany)

Newsletter 104 -  April 2011 - (pdf - 3.0 MB)

Highlight 104 - First-principles calculations of the Berry curvature of Bloch states for charge and spin transport of electrons, M Gradhand (MPI Halle, Germany), D V Fedorov (MLU Halle, Germany), F Pientka (MLU Halle & FU Berlin, Germany), P Zahn (MLU Halle, Germany), I. Mertig MLU Halle & MPI Halle, Germany), B L Gyorffy (Bristol University, UK)

Newsletter 103 -  February 2011 - (pdf - 0.5 MB)

Highlight 103 - Petascale computing opens new vistas for quantum Monte Carlo, Mike J Gillan (London, U.K.), Mike D Towler (Cambridge, London, U. K. and AACP, Italy), Dario Alfe (London, U.K.) 




Newsletter 102 -  December 2010 - (pdf - 1.7 MB)

Highlight 102 - First principles calculation of Solid-State NMR parameters, Jonathan R Yates (Oxford, U.K.), Chris J Pickard (London, U. K.), Davide Ceresoli (Oxford, U.K.) 

Newsletter 101 -  October 2010 - (pdf - 3.2 MB)

Highlight 101 - Correlation effects in transition metals and their alloys studied by the fully self-consistent KKR+DMFT method, Jan Minar (Munich, Germany)

Newsletter 100 -  August 2010 - (pdf - 2.1 MB)

Highlight 100 - Ab initio Random Structure Searching, Chris J. Pickard (London, U. K.), Richard J. Needs (Cambridge, U. K.)

Newsletter 99 -  June 2010 - (pdf - 0.6 MB)

Highlight 99 - A Fractional View of the Exchange-Correlation Functional and Derivative Discontinuity in Density Functional Theory, Aron J. Cohen (Cambridge, U. K.), Paula Mori-Sanchez (Madrid, Spain), Weitao Yang (Duke, USA),



Newsletter 98 - April 2010 - (pdf - 1.24 MB)

Highlight 98 - Electronic structure calculations with GPAW: A real space implementation of the projector augmented-wave method - (pdf - 1.09 MB), J. Enkovaara (Espoo, Finland), C. Rostgaard, J.J. Mortensen, J. Chen, M. Dulak (CAM Lyngby, Denmark), L. Ferrighi (Aarhus, Denmark), J. Gavnholt (CINF Lyngby, Denmark), C. Glinsvad (CAM Lyngby, Denmark), V. Haikola (Aalto, Finland), H.A. Hansen  (CAM Lyngby, Denmark), H.H. Kristoffersen (Aarhus, Denmark), M. Kuisma (Tampere, Finland), A.H. Larsen (CAM Lyngby, Denmark), L. Lehtovaara (Aalto, Finland), M. Ljungberg (Stockholm, Sweden), O. Lopez-Acevedo (Jyväskylä, Finland), P.G. Moses (CAM Lyngby, Denmark), J. Ojanen (Tampere, Finland), T. Olsen (CINF Lyngby, Denmark), V. Petzold (CAM Lyngby, Denmark), N.A. Romero (Argonne, USA), J. Stausholm (Aarhus, Denmark), M. Strange, G.A. Tritsaris, M. Vanin (CAM Lyngby, Denmark), M. Walter (Freiburg, Germany), B. Hammer (Aarhus, Denmark), H. Häkkinen (Jyväskylä, Finland), G.K.H. Madsen (Bochum, Germany), R.M. Nieminen (Aalto, Finland), J. Nørskov (CAM Lyngby, Denmark), M. Puska (Aalto, Finland), T. Rantala (Tampere, Finland), J. Schiøtz (CINF Lyngby, Denmark), K.S. Thygesen, K.W. Jacobsen (CAM Lyngby, Denmark)

Newsletter 97 - February 2010 - (pdf - 2.8 MB)

Highlight 97 - Recent Developments in KKR Theory - (pdf - 2.5 MB), H. Ebert, S. Bornemann, J. Braun, D. Ködderitzsch, S. Lowitzer, S. Mankovskyy, J. Minár, M. Offenberger, S. Polesya (Munich, Germany), V. Popescu (Golden, Colorado, USA)


Newsletter 96 - December 2009 - (pdf - 0.6 MB)

Highlight 96 - Electrical Polarization and Orbital Magnetization: The Modern Theories - (pdf - 0.3 MB), Raffaele Resta (Trieste, Italy)

Newsletter 95 - October 2009 - (pdf - 2.05 MB)

Highlight 95 - Electronic Phenomena at Complex Oxide Interfaces: Insights from First Principles - (pdf - 1.71 MB), Rossitza Pentcheva (Munich,Germany) and Warren E. Pickett (Davis,USA)

Newsletter 94 - August 2009 - (pdf - 0.65 MB)

Highlight 94 - Ab initio methods for biological systems: state of the art and perspectives - (pdf - 0.42 MB), L. Guidoni (L'Aquila,Italy), C. Rovira (Barcelona,Spain), M. Sulpizi (Cambridge,U. K.)

Newsletter 93 - June 2009 - (pdf - 0.65 MB)

Highlight 93 - Ab initio study of Magnetoelectricity in Composite Multiferroics - (pdf - 0.42 MB), M. Fechner (MPI Halle,Germany), I. Maznichenko (University of Halle,Germany), S. Ostanin, A. Ernst, J. Henk (MPI Halle,Germany) and I. Mertig (MPI Halle and University of Halle,Germany)

Newsletter 92 - April 2009 - (pdf - 1.51 MB)

Highlight 92 - First Principles Studies of Multiferroic Materials - (pdf - 1.33 MB), Silvia Picozzi (L'Aquila, Italy), and Claude Ederer (Dublin, Ireland)

Newsletter 91 - February 2009 - (pdf - 0.79 MB)

Highlight 91 - Using Chebyshev-Filtered Subspace Iteration Methods to Solve the Kohn-Sham Problem - (pdf - 0.47 MB), James R. Chelikowsky (Austin, U.S.A.), and Yousef Saad (Minneapolis, U.S.A.)




Newsletter 90 - December 2008 - (pdf - 1.1 MB)

Highlight 90 - Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT - (pdf - 0.34 MB), Y. Pouillon (Louvain-la-Neuve, Belgium and San Sebastian, Spain), X. Gonze (Louvain-la-Neuve, Belgium)

Newsletter 89 - October 2008 - (pdf - 8.1 MB)

Highlight 89 - Simulating functional magnetic materials on supercomputers - (pdf - 7.9 MB), Markus E. Gruner (Duisburg, Germany), Peter Entel (Duisburg, Germany)

Newsletter 88 - August 2008 - (pdf - 0.5 MB)

Highlight 88 - Optical Properties of Correlated Materials - or Why Intelligent Windows may look Dirty - (pdf - 0.28 MB), Jan M. Tomczak (Tsukuba, Japan), Silke Biermann (Palaiseau, France)

Newsletter 87 - June 2008 - (pdf - 1.3 MB)

Highlight 87 - Electronic Excitations in Nanostructures: An Empirical Pseudopotential based Approach - (pdf - 0.9 MB), G. Bester (Stuttgart, Germany)

Newsletter 86 - April 2008 - (pdf -0.69 MB)

Highlight 86 - Modeling semiconductor QDs - (pdf -0.5 MB), N. Skoulidis and H. M. Polatoglou (Thessaloniki, Greece)

Newsletter 85 - February 2008 - (pdf -0.64 MB)

Highlight 85 - Local Self-Interaction Correction of a Scattering Resonance: The Atom in Jellium Model - (pdf -0.25MB), James F. Annett (Bristol, UK), Andrew I. Duff (Bristol, UK, and Delft, The Netherlands), Balazs L. Gyorffy (Bristol, UK), Walter M. Temmerman (Daresbury, UK), Zdzislawa Szotek (Daresbury, UK), and Martin Lüders (Daresbury, UK)


Newsletter 84 - December 2007 - (pdf -3.1 MB)

Highlight 84 - Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications - (pdf -2.2MB), Artem R. Oganov (Zurich, Switzerland and Moscow, Russia), Yanming Ma (Zurich, Switzerland and Jilin, P. R. China), Colin W. Glass (Zurich, Switzerland), Mario Valle (Lugano, Switzerland)

Newsletter 83 - October 2007 - (pdf -0.6 MB)

Highlight 83 - An extensible and portable file format for electronic structure and crystallographic data - (pdf -0.07MB), X. Gonze (Louvain-la-Neuve, Belgium), C.-O. Almbladh (Lund, Sweden), A. Cucca (Palaiseau, France), D. Caliste (Grenoble, France), C. Freysoldt (Berlin, Germany), M. Marques (Berlin, Germany and Coimbra, Portugal), V. Olevano (Palaiseau, France and Grenoble, France), Y. Pouillon (Louvain-la-Neuve, Belgium and Donostia-San Sebastian, Spain), M. J. Verstraete (York, U. K.)

Newsletter 82 - August 2007 - (pdf -1.0 MB)

Highlight 82 - Relativistic Effects and Disordered Local Moments in Magnets - (pdf -0.38MB), J.B. Staunton (University of Warwick, UK)

Newsletter 81 - June 2007 - (pdf -0.85 MB)

Linear-scaling DFT calculations with the CONQUEST code - (pdf -0.66 MB), D. R. Bowler (London, UK), A. S. Torralba (London, UK), T. Miyazaki (Tsukuba, Japan), T. Ohno (Tsukuba, Japan) and M. J. Gillan (London, UK)

Newsletter 80 - April 2007 - (pdf -2.4 MB)

Calculating Scattering Matrices by Wave Function Matching - (pdf - 1.7 MB), G. Brocks, V. M. Karpan, P. J. Kelly, P. A. Khomyakov, I. Marushchenko, A. Starikov, M. Talanana (Twente, The Netherlands), I. Turek (Brno, Czech Republic), K. Xia (Beijing, China), P. X. Xu (Twente, The Netherlands), M. Zwierzycki (Poznan, Poland), G. E. W. Bauer (Delft, The Netherlands)

Newsletter 79 - February 2007 - (pdf -1.6 MB)

Exciting properties for solids: Exact-exchange based functionals meet quasiparticle energy calculations - (pdf - 0.8 MB), P. Rinke (Berlin, Germany), A. Qteish (Berlin, Germany and Irbid, Jordan), J. Neugebauer (Duesseldorf, Germany), M. Scheffler (Berlin, Germany and Santa Barbara, USA)


Newsletter 78 - December 2006 - (pdf -2.2 MB)

Spin Orbit Driven Physics at Surfaces - (pdf - 1.7 MB), M. Heide, G. Bihlmayer, Ph. Mavropoulos, A. Bringer, S. Bluegel (Juelich, Germany)

Newsletter 77 - October 2006 - (pdf -1.2 MB)

Short-range correlations in disordered systems: the non-local coherent-potential approximation - (pdf - 0.5 MB), D. A. Rowlands (Bristol, U. K.)

Newsletter 76 - August 2006 - (pdf -2.3 MB)

Density functional theory for superconductors - (pdf - 1.76 MB), M. Lüders (Daresbury, U. K.), M. A. L. Marques (Coimbra, Portugal), A. Floris (Berlin, Germany, and Cagliari, Italy), G. Profeta (Cagliari, Italy), N. N. Lathiotakis (Berlin, Germany), C. Franchini (Cagliari, Italy), A. Sanna (Cagliari, Italy), A. Continenza (L'Aquila, Italy), S. Massidda (Cagliari, Italy), E. K. U. Gross (Berlin, Germany)

Newsletter 75 - June 2006 - (pdf -1.1 MB)

Infrared spectrum of hydrous minerals from first-principles calculations - (pdf - 0.44 MB), E. Balan (Aix en Provence and Paris, France), M. Lazzeri (Paris, France), F. Mauri (Paris, France)

Newsletter 74 - April 2006 - (pdf -1.35 MB)

Core-Level Shifts in Complex Metallic Systems from First Principles - (pdf -1.1 MB), W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)

Newsletter 73 - February 2006 - (pdf -0.95 MB)

Octopus: a tool for the application of time-dependent density functional theory - (pdf - 0.45 MB), A. Castro (Berlin, Germany, and ETSF), M. A. L. Marques (Coimbra, Portugal, and ETSF), H. Appel (Berlin, Germany, and ETSF), M. Oliveira (Coimbra, Portugal, and ETSF), C. A. Rozzi (Modena, Italy, and ETSF), X. Andrade (Paris, France, San Sebastian, Spain, and ETSF), F. Lorenzen (Berlin, Germany), E. K. U. Gross (Berlin, Germany, and ETSF), and A. Rubio (San Sebastian, SpainBerlin, Germany, and ETSF)


Newsletter 72- December 2005 - (pdf -0.7 MB)

ONETEP: linear-scaling density-functional theory with plane waves - (pdf - 0.4 MB), P. D. Haynes (Cavendish Laboratory, Cambridge, UK), C.-K. Skylaris (Oxford University, UK), A. A. Mostofi (MIT, USA) and M. C. Payne (Cavendish Laboratory, Cambridge, UK)

Newsletter 71 - October 2005 - (pdf - 1.6 MB)

Ab Initio Modeling of Biological Systems - (pdf - 1.MB), S. Raugei and P. Carloni (SISSA, Trieste, Italy)

Newsletter 70 - August 2005 - (pdf - 0.6 MB)

Diluted Magnetic Semiconductors - (pdf - 0.2MB), K. Sato, H. Katayama-Yoshida (Osaka, Japan), and P.H. Dederichs (Juelich, Germany)

Newsletter 69- June 2005 - (pdf -0.5 MB)

Many-body perturbation theory using the density-functional concept - (pdf -0.15MB), F. Bruneval (Paris, France), F. Sottile (Paris, France and Donostia, Spain), V. Olevano (Paris and Grenoble, France), R. Del Sole (Roma, Italy), and L. Reining (Paris, France)

Newsletter 68- April 2005 - (pdf -0.9 MB)

Correlated Electron-Ion Dynamics - (pdf - 0.5MB), T. N. Todorov, C. G. Sanchez (Belfast, UK), D. R. Bowler (London, UK and Tsukuba, Japan), A. P. Horsfield (London, UK)

Newsletter 67 - February 2005 - (pdf -0.8 MB)

Kinetic energy tuning for optimising pseudopotentials and projector reduction - (pdf - 0.2 MB) , M.-H. Lee, J.-S. Lin (Cambridge, UK and Taipei, Taiwan), M.C. Payne, V. Heine, V. Milman (Cambridge, UK), S. Crampin (Cambridge and Bath, UK)


Newsletter 66 - December 2004 - (pdf -1.1 MB)

Learn on the "fly": a multiscale hybrid simulation method for material systems - (pdf - 0.6 MB) , G. Csányi (Cambridge, UK), T. Albaret (Villeurbanne, France), M. C. Payne (Cambridge, UK) and A. De Vita (London, UK and Trieste, Italy)

Newsletter 65 - October 2004 - (pdf -1.2 MB)

MIKA - a multigrid-based program package for electronic structure calculations - (pdf - 0.8 MB), T. Torsti (Helsinki and Espoo, Finland), V. Lindberg (Växjö, Sweden), I. Makkonen (Helsinki, Finland), E. Ogando (Donostia, Spain), E. Räsänen, H. Saarikoski, M. J. Puska and R. M. Nieminen (Helsinki, Finland)

Newsletter 64 - August 2004 - (pdf -5.1 MB)

Partial dislocations in wurtzite GaN - (pdf - 4.9 MB), J. Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, and Th. Karakostas (Thessaloniki Greece)

Newsletter 63 - June 2004 - (pdf -0.9 MB)

Ideal Strength of nano-structured components - (pdf - 0.5 MB), Takayuki Kitamura, Yoshitaka Umeno and Akihiro Kushima (Kyoto, Japan)

Newsletter 62 - April 2004 - (pdf -1.9 MB)

Non-reactive metal-oxide interfaces: from model calculations towards realistic simulations - (pdf - 1.6 MB), Jacek Goniakowski (Marseille and Paris, France), Christine Mottet (Marseille, France) and Claudine Noguera (Paris, France)

Newsletter 61 - February 2004 - (pdf -1.5 MB)

Density Functional Studies of Molecular Magnets - (pdf - 1.039 MB), Andrei V. Postnikov (Yekaterinburg, Russia and Osnabrück, Germany), Jens Kortus (Stuttgart, Germany)and  Mark R. Pederson (Washington DC, USA)


Newsletter 60 - December 2003 - (pdf -1.3 MB)

Quantum Monte Carlo and the CASINO program: highly accurate total energy calculations for finite and periodic systems - (pdf - 523 KB), M.D. Towler (Cambridge, UK)

Newsletter 59 - October 2003 - (pdf -1.0 MB)

Exchange interactions, spin waves, and transition temperatures in itinerant magnets - (pdf - 375 KB), I. Turek (Brno and Prague, Czech Republic ), J. Kudrnovsky, V. Drchal (Prague, Czech Republic), and P. Bruno (Halle, Germany)

Newsletter 58 - August 2003 - (pdf - 2,648KB)

Strength, magnetism and stability of metals and intermetallics at extreme loading conditions - (pdf - 1,411KB), Mojmir Sob, Martin Friak, Dominik Legut (Brno, Czech Republic) and Vaclav Vitek (Philadelphia, USA)

Newsletter 57 - June 2003 - (pdf - 2,636KB)

An Introduction to Maximally-Localized Wannier Functions - (pdf - 2,066KB), Nicola Marzari (MIT, USA), Ivo Souza and David Vanderbilt (Rutgers, USA)

Newsletter 56 - April 2003 - (pdf - 1,225KB)

Realistic investigations of correlated electron systems with LDA+DMFT - (pdf - 623KB), K. Held (MPI Stuttgart, Germany), I.A. Nekrasov Yekaterinburg, Russia), G. Keller, V. Eyert (Augsburg, Germany), N. Blumer (Mainz, Germany), A.K. McMahan (Livermore, USA), R.T. Scalettar (Davis, USA), Th. Pruschke (Augsburg, Germany), V.I. Anisimov (Yekaterinburg, Russia) and D. Vollhardt (Augsburg, Germany)

Newsletter 55 - February 2003 - (pdf - 1,114KB)

Electric transport perpendicular to the planes - (pdf - 217KB), Heike C. Herper (Gerhard-Mercator University, Duisburg, Germany and Center for Computational Materials Science, TU-Vienna, Austria)


Newsletter 54 - December 2002 - (pdf - 1,041KB)

Pseudo-interactions and the electron-electron cusp - (pdf - 160KB), Stephen Fahy, Paul Delaney and Jim Greer (Department of Physics and NMRC, University College, Cork, Ireland)

Newsletter 53 - October 2002 - (pdf - 1,159KB)

Ferromagnet/Superconductor Heterostructures - (pdf - 525KB), Mariusz Krawiec (University of Bristol, UK)

Newsletter 52 - August 2002 - (pdf - 1,560KB)

Full-Potential Local-Orbital Minimum-Basis Scheme (FPLO) - (pdf - 848KB), Klaus Koepernik, Helmut Eschrig, Ingo Opahle, Ulrike Nitzsche, Igor Chaplygin, and Manuel Richter (Leibnitz-Institut Dresden, Germany)

Newsletter 51 - June 2002 - (pdf - 1,366KB)

Half-ferromagnetism and Slater-Pauling behavior in the Heusler alloys - (pdf - 644KB), Iosif Galanakis, (Jülich, Germany)

Newsletter 50 - April 2002 - (pdf - 1,221KB)

Linear-response theory for the calculation of electron-phonon coupling within the LAPW method - (pdf - 180KB), C. Ambrosch-Draxl, R. Kouba (University of Graz, Austria), A. Taga, L. Nordström and B. Johansson (University of Uppsala, Sweden)

Newsletter 49 - February 2002 - (pdf - 1,854KB)

Optimizing Structure for Larger, Finite Systems - (pdf - 1,188KB), M Springborg, J.-O. Joswig, V.G. Grigoryan, C. Gräf, S. Roy and P. Sarkar (University of Saarland, Germany)


Newsletter 48 - December 2001 - (pdf - 5,990KB)

The SIESTA method for linear scaling ab initio simulations - (pdf - 1,179KB), J.M. Soler (University of Madrid, Spain), E. Artacho (University of Cambridge, UK), J.D. Gale (Imperial College London, UK), A. Garcia (University del Pais Vasco, Spain), J. Junquera (University of Liege, Belgium), D. Sanchez-Portal (University del Pais Vasco, Spain) and P. Ordejon (University of Barcelona, Spain)

Newsletter 47 - October 2001 - (pdf - 852KB)

Linear scaling ab initio calculations: Recent Progress with the Conquest code - (pdf - 203KB), David Bowler (University College London, UK), Tsuyoshi Miyazaki (Tsukuba, Japan), Mike Gillan (University College London, UK)

Newsletter 46 - August 2001 - (pdf - 2,299KB)

First principles simulations of hemeproteins: From the active center to the full protein - (pdf - 1,106KB), Carme Rovira (University of Barcelona, Spain) and Michele Parrinello (ETH Zurich, Switzerland)

Newsletter 45 - June 2001 - (pdf - 2,217KB)
Postscript files of SiSisp0.9.ps (1,106KB) and CuBr_Ge.ps (1,192KB) which provide the correct colour scheme for the bands.

Third-generation MTOs - (pdf - 1,253KB), O.K. Andersen, T. Saha-Dasgupta, S. Ezhov, L. Tsetseris, O. Jepsen, R.W. Tank, C. Arcangeli, and G. Krier (MPI Stuttgart, Germany)

Newsletter 44 - April 2001 - (pdf - 1,503KB)

Ab initio simulation of the proton dynamics in zeolites - (pdf - 384KB), L. Benco, T. Demuth, J. Hafner (University of Vienna, Austria), F. Hutschka (Total Raffinage Distribution, France), H. Toulhoat (Institut Francais du Pétrole, France)

Newsletter 43 - February 2001 - (pdf - 1,159KB)

Real-space relativistic spin-polarized photoemission, M. Woods, P. Strange (University of Keele, UK), A. Ernst (MPI-Halle, Germany), and W.M. Temmerman (Daresbury Laboratory, UK)


Newsletter 42 - December 2000 - (pdf - 2,237KB)

High-pressure phases of the alkali metals, N.E. Christensen (University of Aarhus, Denmark) and D.L. Novikov (Arthur D. Little Inc., MA, USA)

Newsletter 41 - October 2000 - (pdf - 1,756KB)

Fully unconstrained noncollinear magnetism within the PAW method, D. Hobbs, G. Kresse and J. Hafner (University of Wien, Austria)

Newsletter 40 - August 2000 - (pdf - 865KB)

First-principles modelling of magnetic tunnel junctions, I.I. Oleinik, E.Yu. Tsymbal, and D.G. Pettifor (University of Oxford, UK)

Newsletter 39 - June 2000 - (pdf - 564KB)

A new theorem for embedding with application to a new hybrid method for difficult composite systems marrying configurational interaction and density functional calculations, Igor Abarenkov (St. Peterburg, Russia) and Volker Heine (Cambridge, UK)

Newsletter 38 - April 2000 - (pdf - 730KB)

FLAPW goes Non-collinear, Ph. Kurz, G. Bihlmayer, F. Föster, S.Blügel (Jülich, Germany) and L. Nordström (University of Uppsala, Sweden)

Newsletter 37 - February 2000 - (pdf - 755KB)

Self-Interaction Corrected Electronic Structure of Rare Earths, A. Svane (University of Aarhus, DK), W.M. Temmerman (Daresbury Laboratory, UK), P. Strange (University of Keele, UK), Z. Szotek (Daresbury Laboratory, UK) and H. Winter (Forschungszentrum Karlsruhe, Germany)


Newsletter 36 - December 1999 - (pdf - 853KB)

Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations, J.B. Staunton (University of Warwick, UK), J. Poulter (Mahidol University, Thailand), B. Ginatempo, E. Bruno (Universita di Messina, Italy) and D.D. Johnson (University of Illinois, USA)

Newsletter 35 - October 1999 - (pdf - 775KB)

Crystal Field Excitations as Quasi-Particles, M.S.S. Brooks (European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe, Germany), O. Eriksson (University of Uppsala, Sweden), J.M. Wills (Los Alamos National Laboratory, USA), M. Colarieti-Tosti and B. Johansson (University of Uppsala, Sweden)

Newsletter 34 - August 1999 - (pdf - 535KB)

Industrial Use of Electronic Structure Methods, Erich Wimmer, Jörg-Rüdiger Hill, Peter Gravil and Walter Wolf (Molecular Simulations, Inc., France)

Newsletter 33 - June 1999 - (pdf - 1,127KB)

Quasi-particles and Van Hove Scenario for the Superconducting Cuprates, B.L. Gyorffy (University of Bristol, UK), Z. Szotek, W.M. Temmerman (Daresbury Laboratory, UK), O.K. Andersen, O. Jepsen (MPI Stuttgart, Germany), G. Litak (Technical University of Lublin, Poland), A. Martin, J.F. Annett (University of Bristol, UK) and K.I. Wysokinski (M. Curie-Sklodowska University, Poland)

Newsletter 32 - April 1999 - (pdf - 1,170KB)

Nanotubes: Mechanical and Spectroscopic Properties, E. Hernández (University of Sussex, UK) and Angel Rubio (Universidad de Valladolid, Spain)

Newsletter 31 - February 1999 - (pdf - 719KB)

Matrix Methods, Iain S. Duff (Rutherford Appleton Laboratory, UK)


Newsletter 30 - December 1998 - (pdf - 1,149KB)

Nanowires: electronic and ionic structures, cohesive and transport properties, A. Ayuela, J.-L. Mozos, R.M. Nieminen and M.J. Puska (Helsinki, Finland)

Newsletter 29 - October 1998 - (pdf - 1,145KB)

Novel Reconstruction Mechanisms: A Compatison Between Group-III-Nitrides and "Traditional" III-V-Semiconductors , T. K. Zywietz, J. Neugebauer, M. Scheffler (Berlin, Germany) and J. E. Northrup (Xerox Palo Alto, California, USA)

Newsletter 28 - August 1998 - (pdf - 950KB)

Energetics of 3d impurities on the (001) surface of iron, B. Nonas, K. Wildberger, R. Zeller and P.H. Dederichs (Jülich, Germany)

Newsletter 27 - June 1998 - (pdf - 545KB)

Reaction Pathway for Co oxidation on Pt(111) from ab initio Density Functional Theory, Ali Alavi, Peijun Hu, Thierry Deutsch (Belfast, UK), Pier Luigi Silvestrelli and Jurg Hütter (Stuttgart, Germany)

Newsletter 26 - April 1998 - (pdf -575KB)

Electrical Conductivity of Multilayer Systems, C. Blaas (Wien, Austria), L. Szunyogh (Wien, Austria and Budapest, Hungary), P. Weinberger (Wien, Austria), P.M. Levy (New York, USA), J. Banhart (Bremen, Germany) and C. Sommers (Paris, France)

Newsletter 25 - February 1998 - (pdf - 1,217KB)

Highlights of the 1997 Collaborations


Newsletter 24 - December 1997 - (pdf - 794KB)

3-Body Scattering (3BS) theory of on-site correlation in narrow band materials, Franca Manghi and Massimo Rontani (Modena, Italy)

Newsletter 23 - October 1997 - (pdf - 777KB)

Forces and Lattice Relaxations Calculated by a Full-Potential KKR-Green's Fnction Method, T. Korhonen, N. Papanikolaou, R. Zeller, P. Dederichs (Jülich, Germany) and N. Stefanou (Athens, Greece)

Newsletter 22 - August 1997 - (pdf - 834KB)

Applying Ab Initio Calculations in Mineralogy, Volker Heine (Cambridge, UK) and Björn Winkler (Kiel, Germany)

Newsletter 21 - June 1997 - (pdf - 1,110KB)

Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions, Paolo Ruggerone, Alex Kley and Matthias Scheffler (Berlin, Germany)

Newsletter 20 - April 1997 - (pdf - 586KB)

Variable cell-shape molecular dynamics, José Luí­s Martins (Lisboa, Portugal)

Newsletter 19 - February 1997 - (pdf - 891KB)

Highlights of the 1996 Collaborations


Newsletter 18 - December 1996 - (pdf - 694KB)

Paint by Numbers: Oxide surface Chemistry using First-Principles MD, P.J.D. Lindan, N.M. Harrison (Daresbury, UK) and M.J. Gillan (Keele, UK)

Newsletter Special Edition - November 1996 - (pdf - 228KB)


Newsletter 17 - October 1996 - (pdf - 922KB)

Electronic Structure using Wavelets, James F. Annett (Bristol, UK)

Newsletter 16 - August 1996 - (pdf - 784KB)

Orbital Functionals in Density Functional Theory: The Optimized Effective Potential Method, T. Grabo, E.K.U. Gross and M. Lüders (Würzburg, Germany)

Newsletter 15 - June 1996 - (pdf - 839KB)

Magnetically Stabilized Surface Alloys, S. Blügel (Jülich, Germany)

Newsletter 14 - April 1996 - (pdf - 797KB)

Non-collinear magnetism: effects of symmetry and relativity, L.M. Sandratskii and J. Kübler (Darmstadt, Germany)

Newsletter 13 - February 1996 - (pdf - 1,076KB)

Highlights of the 1995 Collaborations


Newsletter 12 - December 1995 - (pdf - 1,270KB)

Ab-initio calculation of Giant Magnetoresistance in magnetic multilayers, Peter Zahn, Ingrid Mertig, Manuel Richter and Helmut Eschrig (Dresden, Germany)

Newsletter 11 - October 1995 - (pdf - 956KB)

First Principles Simulations of Nanoindentation and Atomic Force Microscopy on Silicon Surfaces, Ruben Perez, Michael C. Payne (Cambridge, UK), Ivan Stich and Kiyoyuki Terakura (Tsukuba, Japan)

Newsletter 10 - August 1995 - (pdf - 821KB)

Mixed-stack organic charge-transfer compounds (A few steps in the jungle), C. Koenig and C. Hoerner (Rennes, France)

Newsletter 9 - June 1995 - (pdf - 774KB)

On oscillations of thermodynamic quantities for degenerate fermi gas at low temperatures, I.M. Lifshitz and A.M. Kosevich- translated by Ivonna Siraskova (Brno, Czech Republic) and provided by Balazs Ujfalussy (Budapest, Hungary and Wien, Austria)

Newsletter 8 - April 1995 - (pdf - 987KB)

Comment on: Porous Silicon, O. Bisi (Trento, Italy)

Newsletter 7 - February 1995 - (pdf - 798KB)

Galvano-magnetic and magneto-optical properties of transition metal systems, H. Ebert (München, Germany), G.-Y. Guo (Daresbury,UK) and J. Banhart (Bremen, Germany)


Newsletter 6 - December 1994 - (pdf - 609KB)

The Bogoliubov-de Gennes (BDG) equations for superconductors: why and how we solve them, B.L. Györffy and P. Miller (Bristol, UK)

Newsletter 5 - October 1994 - (pdf - 440KB)

Comment on How do Hartree-Fock and DFT-LDA (Density Functional Theory in Local Density Approximation for Exchange and Correlation) Compare ? C. Molteni and V. Heine (Cambridge, UK)

Newsletter 4 - August 1994 - (pdf - 361KB)


Newsletter 3 - June 1994 - (pdf - 517KB)


Newsletter 2 - April 1994 - (pdf - 356KB)


Newsletter 1 - February 1994 - (pdf - 353KB)

Comment on: Electronic Structure of Cerium in the Self-Interaction Corrected Local Spin Density Approximation, A. Svane (Aarhus, Denmark), Z. Szotek, W.M. Temmerman (Daresbury, UK) and H. Winter (Karlsruhe, Germany)