In what is called quantum chemistry , computer programs are used to compute fundamental properties of atoms and molecules, such as bond strengths and reaction energies, from first principles, by solving various approximations to the Schrödinger equation that describes their basic structures. This approach allows the chemist to explore reaction pathways that would be hazardous or expensive to explore experimentally. One application for these techniques is in the investigation of biological processes. Significantly growing demand for higher quality computational results for large molecular systems can be recently observed. This trend is accompanied by advances in theoretical chemistry resulting in proliferation of quantum-chemical models. As a result, the needs of computational chemistry community are constantly rising. Efficient algorithms and domain-specific tools facilitating software development are necessary to fulfil them. If a molecule is too big to effectively use a semiempirical treatment, it is still possible to model it’s behaviour by avoiding quantum mechanics totally. In this book the challenges specific to the development of computational chemistry software are discussed. Selected solutions are presented, including examples of algorithmic optimizations and improved load-balancing for parallel calculations. Optimization techniques are briefly described. Important implementation aspects, like automatic code generation, are highlighted.
AUTOR: Cerasale, Lee
EDITORA: Auris Reference
DISPONIBILIDADE DO PRODUTO: Sob Encomenda - Até 40 dias ( Importação )