Low-energy electron scattering from DNA and RNA bases: Shape resonances and radiation damage

Tonzani, Stefano; Greene, Chris H.

doi:10.1063/1.2148965

Cited by 108 publications

(136 citation statements)

References 36 publications

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“…[12,13], we will limit ourselves here to a few generalities. The code solves a one-particle Schrödinger equation for an incoming electron in the field of a model potential that describes the interaction of the electron with the target molecule as:…”

Section: Theorymentioning

confidence: 99%

“…This term constitutes the main contribution to the resonance and is useful in identifying the symmetry and nodal structures of the resonant wavefunction, as shown for DNA bases in Ref. [13].…”

Section: Post Processingmentioning

confidence: 99%

“…IID of Ref. [13] for details on the grids and the integration. In general, the grid spacing close to the nuclei should be comparable to the K-shell of the atom, in order to describe the wavefunction correctly, as in Fig.…”

Section: Post Processingmentioning

confidence: 99%

“…The post-processing stage allows us to calculate dipole effects on the total elastic scattering cross section [13], even though the effects of higher partial waves are not included through a Born closure-type formula [13,29]. To use the post-processing code, it is necessary to have the Cernlib library installed, which is freely available from CERN [30].…”

Section: Post Processingmentioning

confidence: 99%

“…We present here a detailed description of a code we have developed to deal with more complex nonsymmetric molecules; examples of the capabilities of this approach have already been shown in previous works [12,13], and here we want to stress the practical aspects of the code and describe its structure in detail. The main advantage of our approach, which is based on a grid basis set and the R-matrix method, is its simplicity and adaptability with changing molecular targets.…”

Section: Introductionmentioning

confidence: 99%

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FERM3D: A finite element R-matrix electron molecule scattering code

Tonzani

2007

Computer Physics Communications

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FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange. and polarisation. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while the exchange term is approximated using a local density functional. A local polarisation potential based on density functional theory [C. Lee, W. Yang and R. G. Parr, Phys.Rev. B 37, (1988) 785] describes the long range attraction to the molecular target induced by the scattering electron. Photoionisation calculations are also possible and illustrated in the present work. The generality and simplicity of the approach is important in extending electron-scattering calculations to more complex targets than it is possible with other methods.

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Section: Theorymentioning

confidence: 99%

Section: Post Processingmentioning

confidence: 99%

Section: Post Processingmentioning

confidence: 99%

Section: Post Processingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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FERM3D: A finite element R-matrix electron molecule scattering code

Tonzani

2007

Computer Physics Communications

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Electron Scattering by Atoms, Ions, and Molecules

Bartschat

Burke

Crowe

2009

Digital Encyclopedia of Applied Physics

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A summary is given of many important advances in the scattering of electrons from atoms, ions, and molecules up to the summer of 2008. Recently introduced experimental techniques, which lead to more efficient studies, are discussed together with a wide range of increasingly sophisticated theoretical methods. Examples of experimental and theoretical data are presented and compared where appropriate.

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Excited States from Time‐Dependent Density Functional Theory

Elliott¹,

Furche²,

Burke³

2008

Reviews in Computational Chemistry

222

195

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Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from ground-state DFT. We show the basic formalism, and illustrate with simple examples. We discuss its implementation and possible sources of error. We discuss many of the major successes and challenges of the theory, including weak fields, strong fields, continuum states, double excitations, charge transfer, high harmonic generation, multiphoton ionization, electronic quantum control, van der Waals interactions, transport through single molecules, currents, quantum defects, and, elastic electron-atom scattering. ContentsVII. Beyond standard functionals 22 A. Double excitations 22 B. Polymers 23 C. Solids 23 D. Charge transfer 23 VIII. Other topics 23 A. Ground-state XC energy 23 B. Strong fields 24 C. Transport 25

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Low-energy electron scattering from DNA and RNA bases: Shape resonances and radiation damage

Cited by 108 publications

References 36 publications

FERM3D: A finite element R-matrix electron molecule scattering code

FERM3D: A finite element R-matrix electron molecule scattering code

Electron Scattering by Atoms, Ions, and Molecules

Excited States from Time‐Dependent Density Functional Theory

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