Titlebook: Computing the Optical Properties of Large Systems; Tim Joachim Zuehlsdorff Book 2015 Springer International Publishing Switzerland 2015 De

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Introduction and Theoretical Prerequisites,When the theory of quantum mechanics was developed in the early 20th century, it caused the most groundbreaking revolution in scientific thinking since the publication of Newton’s . over 200 years prior.

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The ONETEP Code,In order to derive a linear-scaling TDDFT approach, it is first necessary to briefly introduce some of the special features of the DFT implementation as compared with conventional linear-scaling approaches.

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Linear-Scaling TDDFT in ONETEP,In this section, an approach to solve for the lowest eigenstates of the TDDFT linear-response equation in linear scaling effort is outlined and its implementation in the ONETEP code is discussed in some detail.

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Linear-Scaling TDDFT Within the PAW Formalism,In the previous chapter, the linear-scaling TDDFT method was introduced for the case of norm-conserving pseudopotentials.

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Conclusion and Future Work,In conclusion, an approach has been outlined to compute optical properties of very large systems previously inaccessible with conventional methods.

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