![]() ![]() Recent algorithmic developments in Quantum Monte-Carlo make it feasible to molecular crystals and we are now able to predict static lattice energies with potentially sub-chemical accuracy. (ii) Dealing with a vast search space, in particular for molecules with increased flexibility, one has to sample about 1 Mio possible crystal structures. (i) Crystal polymorphs are often separated by just a few kJ/mol, exceeding the accuracy of standard density functional approximations (DFAs). The latest CSP blind test organized by the Cambridge Crystallographic Data Center revealed two major remaining challenges: However, approaches based on the fundamental laws of quantum mechanics are now integrated to many design initiatives in academia and industry (see Fig.1), underpinning efforts such as the Materials Genome initiative or the computational crystal structure prediction (CSP ). New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Jan Gerit Brandenburg (University of Goettingen, Germany & University College London, UK) Towards the design of molecular materials: from many-body methods to enhanced density functional approximations
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