While the dose deposition of charged hadrons has received much attention over the last decades starting in 1930 with the publication of the Bethe equation, there are still practical obstacles in implementing it in fields like radiotherapy and isotope production on cyclotrons. This is especially true if the target material consists of non-homogeneous materials, either consisting of a mixture of different elements or experiencing phase changes during irradiation. While Monte-Carlo methods have had great success in describing these more difficult target materials, they come at a computational cost, especially if the problem is time-dependent. This can greatly hinder optimal advancement in therapy and isotope targetry. Here, a regular perturbation method is used to solve the Bethe equation in the limit of small relativistic effects. Particular focus is given to incident energy level relevant to radionuclide production and radiotherapy applications, i.e. 10-200 MeV. We present a series solution for the range and dose distribution in terms of elementary functions, as opposed to special functions which will aid in uptake by practitioners.
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http://dx.doi.org/10.1038/s41598-019-54103-3 | DOI Listing |
J Chem Phys
December 2024
Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology, Kaiserstraße 12, 76131 Karlsruhe, Germany.
The formalism to calculate excited state properties from the GW-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular dichroism, and excited state optical rotation in the framework of the GW-BSE method. This is achieved using the second-order transition density, which can be obtained by solving a set of auxiliary equations similar to time-dependent density functional theory (TD-DFT). The proposed formulation therefore leads to no increase in the formal computational complexity when compared to the corresponding ground state properties.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Institute of Nano Science and Technology, Knowledge City, Sector 81, Manauli, Mohali, Punjab 140306, India.
With the ever-increasing volume of data, the need for systems that can handle massive datasets is becoming gradually critical. High performance visible light communication (VLC) systems offer an expedient solution, yet its widespread adoption is hindered by the limited modulation bandwidth of light emitting diodes (LEDs). Through many-body perturbation theory within the approximation and the Bethe-Salpeter equation (BSE) approach, this work introduces a novel approach to achieving exceptionally high modulation bandwidth by utilizing the nearly flat bands in two-dimensional semiconductors, using SnNBr monolayer as a prototype material for overcoming this bottleneck.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France.
Hedin's approximation to the electronic self-energy has been impressively successful in calculating quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly simple approximation has been ascribed to the cancellation of the so-called vertex corrections that go beyond the approximation. This claim is mostly based on past calculations using vertex corrections within the crude local-density approximation.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
We present a massively parallel GPU-accelerated implementation of the Bethe-Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals.
View Article and Find Full Text PDFJ Chem Phys
December 2024
School of Physics, Trinity College Dublin, Dublin D02 PN40, Ireland.
GW and Bethe-Salpeter equation (BSE) methods are used to calculate energies of excited states of organic molecules in the Quest-3 database [Loos et al., J. Chem.
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