The delivery assessment for small targets on Halcyon radiotherapy system - Measured and calculated dose comparison.

BACKGROUND: With the ever-increasing requirements of accuracy and personalization of radiotherapy treatments, stereotactic radiotherapy (SRT) with volumetric modulated arc therapy (VMAT) on O-ring Halcyon radiotherapy system could potentially provide a fast, safe, and feasible treatment option. PURPOSE: The purpose of this study was to assess the delivery of Halcyon VMAT plans for small targets. METHODS: Well-defined VMAT-SRT plans were created on Halcyon radiotherapy system with the stacked and staggered dual-layer MLC design for the film measurement set-up and the target sizes and shapes designed to emulate the targets of the stereotactic treatments. The planar dose distributions were acquired with film measurements and compared to a current clinical reference dose calculation with AcurosXB (v18.0, Varian Medical Systems) and to Monte Carlo simulations. With the collapsed arc versions of the VMAT-SRT plans, the uncertainty in dose delivery due to the multileaf collimator (MLC) without the gantry rotation could be separated and analyzed. RESULTS: The target size was mainly limited by the resolution originated from the design of the MLC leaves. The results of the collapsed arc versions of the plans show good consistency among measured, calculated, and simulated dose distributions. With the full VMAT plans, the agreement between calculated and simulated dose distributions was consistent with the collapsed arc versions. The measured dose distribution agreed with the calculated and simulated dose distributions within the target regions, but considerable local differences were observed in the margins of the target. The largest differences located in the steep gradient regions presumably originating from the deviation of the isocenter. CONCLUSIONS: The potential of the Halcyon radiotherapy system for VMAT-SRT delivery was evaluated and the study revealed valuable insights on the machine characteristics with the delivery.

GPAW: An open Python package for electronic structure calculations.

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

Monte Carlo modeling of Halcyon and Ethos radiotherapy beam using CAD geometry: validation and IAEA-compliant phase space.

Objective.A Monte Carlo (MC) model of a Halcyon and Ethos (Varian Medical Systems, a Siemens Healthineers Company) radiotherapy beam was validated and field-independent phase space (PHSP) files were recorded above the dual-layer multileaf collimators (MLC).Approach.The treatment head geometry was modeled according to engineering drawings and the dual-layer MLC was imported from CAD (computer-aided design) files. The information for the incident electron beam was achieved from an iterative electromagnetic solver. The validation of the model was performed by comparing the dose delivered by the square MLC fields as well as complex field measurements.Main results.An electron phase space was generated from linac simulations and achieved improved MC results. The output factors for square fields were within 1% and the largest differences of 5% were found in the build-up region of PDDs and the penumbra region of profiles. With the more complicated MLC-shaped field (Fishbone), the largest differences of up to 8% were found in the MLC leaf tip region due to the uncertainty of the MLC positioning and the mechanical leaf gap value. The impact of the collimator rotation on the PHSP solution has been assessed with both small and large fields, confirming negligible effects on in-field and out-of-field dose distributions.Significance.A computational model of the Halcyon and Ethos radiotherapy beam with a high accuracy implementation of the MLC was shown to be able to reproduce the radiation beam characteristics with square fields and more complex MLC-shaped fields. The field-independent PHSP files that were produced can be used as an accurate treatment head model above the MLC, and reduce the time to simulate particle transport through treatment head components.

Large-Z limit in atoms and solids from first principles.

We present density functional theory (DFT) calculations of atomic ionization potentials and lattice constants of simple solids from low atomic numbers Z to the large-Z limit. We compare different kinetic energy functional approximations [Kohn-Sham (KS) vs simple orbital-free functionals] and, in the case of orbital free, also different methods for including the nuclear potential (all-electron with the projector augmented wave method vs local pseudopotentials). For both ionization potentials and lattice constants, all-electron orbital-free DFT does yield the general trend of KS DFT for moderate values of the atomic number Z. For large values of Z, all-electron orbital-free DFT deviates from the KS DFT results. Local pseudopotentials give a better qualitative description by adding shell oscillations to the orbital-free DFT model. We show that both all-electron orbital-free DFT and KS DFT have a finite value for nonrelativistic lattice constants in the large-Z limit.

Self-consistent assessment of Englert-Schwinger model on atomic properties.

Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

Orbital-free density functional theory implementation with the projector augmented-wave method.

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.