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Modelling
Current Opinion in Solid State and Materials Science 000 (2001) 000–000
Editorial overview
Modelling Richard Catlow*, Alastair Cormack Computer modelling techniques are now pervasive in solid state and molecular sciences. A broad range of tools is available, varying from interatomic potential methods which allow fast and efficient modelling of structures and energetics of systems comprising large numbers of atoms, to ‘‘first principles’’ electronic structure methods which allow detailed investigation of electronic and magnetic structures and properties. The field is developing fast, enabled by progress in basic theory and algorithms, and of course by computer software and hardware; and driven by the need to model, in an increasingly realistic manner, complex systems and processes. The articles in this volume give a glimpse of some (and only some) of the areas in which there has been rapid progress in the last few years. Modelling of surface structures and processes is a particularly active field; a nice illustration is the detailed modelling of tip-surface interaction in relation to scanning probe microscopy as discussed by Foster et al. The topic of grain boundary
modelling – a long-standing and key area in the field of computational studies of materials – is discussed in the article of Wolf. The field of polymer modelling addressed by Rigby and Eichinger illustrates the complexity of problems and systems that are now accessible to modelling studies. Modelling of complexity on systems of technological importance is also amply illustrated by work on multicomponent glasses described by Delaye; while a key area of fundamental and applied physical chemistry form the theme of Smit and Krishna’s account of modelling of sorption in zeolites. The growing field of modelling of molecular ionic materials – once again complex systems of growing importance – is reviewed by Jackson. Computer modelling now guides and complements experiment and is used in an increasingly integrated manner together with experimental techniques. We hope that this aspect of the field is illustrated by the articles in this volume.
*Corresponding author. E-mail addresses: [email protected] (R. Catlow), [email protected] (A. Cormack). 1359-0286 / 01 / $ – see front matter 2001 Published by Elsevier Science Ltd. PII: S1359-0286( 01 )00040-7
Editorial overview
Modelling Richard Catlow*, Alastair Cormack Computer modelling techniques are now pervasive in solid state and molecular sciences. A broad range of tools is available, varying from interatomic potential methods which allow fast and efficient modelling of structures and energetics of systems comprising large numbers of atoms, to ‘‘first principles’’ electronic structure methods which allow detailed investigation of electronic and magnetic structures and properties. The field is developing fast, enabled by progress in basic theory and algorithms, and of course by computer software and hardware; and driven by the need to model, in an increasingly realistic manner, complex systems and processes. The articles in this volume give a glimpse of some (and only some) of the areas in which there has been rapid progress in the last few years. Modelling of surface structures and processes is a particularly active field; a nice illustration is the detailed modelling of tip-surface interaction in relation to scanning probe microscopy as discussed by Foster et al. The topic of grain boundary
modelling – a long-standing and key area in the field of computational studies of materials – is discussed in the article of Wolf. The field of polymer modelling addressed by Rigby and Eichinger illustrates the complexity of problems and systems that are now accessible to modelling studies. Modelling of complexity on systems of technological importance is also amply illustrated by work on multicomponent glasses described by Delaye; while a key area of fundamental and applied physical chemistry form the theme of Smit and Krishna’s account of modelling of sorption in zeolites. The growing field of modelling of molecular ionic materials – once again complex systems of growing importance – is reviewed by Jackson. Computer modelling now guides and complements experiment and is used in an increasingly integrated manner together with experimental techniques. We hope that this aspect of the field is illustrated by the articles in this volume.
*Corresponding author. E-mail addresses: [email protected] (R. Catlow), [email protected] (A. Cormack). 1359-0286 / 01 / $ – see front matter 2001 Published by Elsevier Science Ltd. PII: S1359-0286( 01 )00040-7