LEADER 03341nam 2200493z- 450 001 9910136798303321 005 20210211 035 $a(CKB)3710000000631139 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/54574 035 $a(oapen)doab54574 035 $a(EXLCZ)993710000000631139 100 $a20202102d2016 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aNew Frontiers in Multiscale Modelling of Advanced Materials 210 $cFrontiers Media SA$d2016 215 $a1 online resource (91 p.) 225 1 $aFrontiers Research Topics 311 08$a9782889197552 311 08$a2889197557 330 $aAtomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense. 606 $aHistory of engineering and technology$2bicssc 610 $aab-initio 610 $aCarbon-based systems 610 $aClassical and Quantum Monte Carlo methods 610 $aDensity-functional 610 $aElectronic and optical properties of solids 610 $amacromolecular complex 610 $aMaterials characterization 610 $amaterials growth 610 $amechanical 610 $amolecular dynamics simulations 610 $aMultiscale and Hierarchical modeling 615 7$aHistory of engineering and technology 700 $aTaioli$b S$g(Simone)$4auth$01780378 702 $aDapor$b Maurizio$4auth 702 $aPugno$b Nicola Maria$4auth 906 $aBOOK 912 $a9910136798303321 996 $aNew Frontiers in Multiscale Modelling of Advanced Materials$94304273 997 $aUNINA