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Single determinant approximation for ground and excited states with accuracy comparable to that of the configuration interaction

Autor: Thanos, S., Theophilou, A. K., Tassi, M.

It was realized from the early days of Chemical Physics (Rev. Mod. Phys. 35, 496 (1963)) that the energy $E_{HF}$ of the Slater determinant (SlDet) $|\Phi _{HF}\rangle$, obtained by the single particle Hartree-Fock (HF) equation, does not coincide wi

Externí odkaz: http://arxiv.org/abs/1901.07811

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RT-TDDFT study of hole oscillations in B-DNA monomers and dimers

Autor: Tassi, M., Morphis, A., Lambropoulos, K., Simserides, C.

Publikováno v: Cogent Physics (2017) 4 (1), 1361077

We employ Real-Time Time-Dependent Density Functional Theory to study hole oscillations within a B-DNA monomer (one base pair) or dimer (two base pairs). Placing the hole initially at any of the bases which make up a base pair, results in THz oscilla

Externí odkaz: http://arxiv.org/abs/1704.07413

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Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers

Autor: Lambropoulos, K., Kaklamanis, K., Morphis, A., Tassi, M., Lopp, R., Georgiadis, G., Theodorakou, M., Chatzieleftheriou, M., Simserides, C.

Publikováno v: Journal of Physics: Condensed Matter 28 (2016) 495101

We call \textit{monomer} a B-DNA base pair and study, analytically and numerically, electron or hole oscillations in \textit{monomers}, \textit{dimers} and \textit{trimers}. We employ two Tight Binding (TB) approaches: (I) at the base-pair level, usi

Externí odkaz: http://arxiv.org/abs/1609.00180

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Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model

Autor: Lambropoulos, K., Chatzieleftheriou, M., Morphis, A., Kaklamanis, K., Lopp, R., Theodorakou, M., Tassi, M., Simserides, C.

Publikováno v: Phys. Rev. E 94, 062403 (2016)

We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site energies of b

Externí odkaz: http://arxiv.org/abs/1609.00235

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Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme

Autor: Theophilou, Iris, Tassi, M., Thanos, S.

Publikováno v: J. Chem. Phys. 140, 164102 (2014)

Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer excitations is a t

Externí odkaz: http://arxiv.org/abs/1401.3271

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