# Difference between revisions of "Hauptseminar Multiscale Simulations SS 2016/DFT simulating DNA"

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== Contents == | == Contents == | ||

− | In this topic, the density functional theory approach will be discussed. | + | In this topic, the density functional theory (DFT) approach will be discussed. The Kohn-Sham equations will be derived and the capabilities of the method. The details of a DFT simulations will be presented. As an application, it will be shown in which way the DFT scheme can be used to generate a classical potential for DNA. |

== Literature == | == Literature == | ||

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* Klaus Capelle, "A bird's-eye view of density-functional theory", arXiv:cond-mat/0211443 (2002). | * Klaus Capelle, "A bird's-eye view of density-functional theory", arXiv:cond-mat/0211443 (2002). | ||

* W. Kohn and L.J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. (140), A1133 (1965). | * W. Kohn and L.J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. (140), A1133 (1965). | ||

− | * E-Book: Kieron Burke et al.,University of California, 2007: [http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf E-Book: The ABC of DFT. | + | * E-Book: Kieron Burke et al.,University of California, 2007: [http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf E-Book: The ABC of DFT. |

+ | * J. D. Watson and F. H. C. Crick, The structure of DNA, Cold Spring Harb Symp Quant Biol 18, 123 (1953). | ||

* C.W. Hsu, M. Fyta, G. Lakatos, S. Melchionna, and E. Kaxiras, Ab initio determination of coarse-grained interactions between nucleotides in double-stranded DNA, J. Chem. Phys. 137, 105102 (2012) | * C.W. Hsu, M. Fyta, G. Lakatos, S. Melchionna, and E. Kaxiras, Ab initio determination of coarse-grained interactions between nucleotides in double-stranded DNA, J. Chem. Phys. 137, 105102 (2012) |

## Latest revision as of 15:14, 20 January 2016

More information will become available soon.

- Datum
- tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
- Thema
- Density functional theory: simulating DNA
- Vortragender
- tba
- Betreuer
- Maria Fyta

## Contents

In this topic, the density functional theory (DFT) approach will be discussed. The Kohn-Sham equations will be derived and the capabilities of the method. The details of a DFT simulations will be presented. As an application, it will be shown in which way the DFT scheme can be used to generate a classical potential for DNA.

## Literature

- Klaus Capelle, "A bird's-eye view of density-functional theory", arXiv:cond-mat/0211443 (2002).
- W. Kohn and L.J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. (140), A1133 (1965).
- E-Book: Kieron Burke et al.,University of California, 2007: [http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf E-Book: The ABC of DFT.
- J. D. Watson and F. H. C. Crick, The structure of DNA, Cold Spring Harb Symp Quant Biol 18, 123 (1953).
- C.W. Hsu, M. Fyta, G. Lakatos, S. Melchionna, and E. Kaxiras, Ab initio determination of coarse-grained interactions between nucleotides in double-stranded DNA, J. Chem. Phys. 137, 105102 (2012)