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Density weighted angular redshift fluctuations: a new cosmological observable

We propose the use of angular fluctuations in the galaxy redshift field as a new way to extract cosmological information in the Universe. This new probe $\delta z (\hat{\mathbf {n}})$ consists of the statistics of sky maps built by projecting redshifts under a Gaussian window of width σz centred upon a redshift zobs, and weighted by the galaxy density field. We compute the angular power spectrum of the $\delta z (\hat{\mathbf {n}})$ field in both numerical simulations and in linear perturbation theory. From these, we find that the $\delta z (\hat{\mathbf {n}})$ field (i) is sensitive to the underlying density and peculiar velocity fields; (ii) is highly correlated, at the $\gtrsim 60\, {{\ \rm per\ cent}}$ level, to the line-of-sight projected peculiar velocity field; (iii) for narrow windows (σz < 0.03), it is almost completely uncorrelated to the projected galaxy angular density field under the same redshift window; and (iv) it is largely unaffected by multiplicative and additive systematic errors on the observed number of galaxies that are redshift-independent over ~σz. We conclude that $\delta z (\hat{\mathbf {n}})$ is a simple and robust tomographic measure of the cosmic density and velocity fields, complementary to angular clustering, that will contribute to more complete exploitations of current and upcoming galaxy redshift surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

An aerosol activation metamodel of v1.2.0 of the pyrcel cloud parcel model: development and offline assessment for use in an aerosol–climate model

We describe an emulator of a detailed cloud parcel model which has been trained to assess droplet nucleation from a complex, multimodal aerosol size distribution simulated by a global aerosol–climate model. The emulator is constructed using a sensitivity analysis approach (polynomial chaos expansion) which reproduces the behavior of the targeted parcel model across the full range of aerosol properties and meteorology simulated by the parent climate model. An iterative technique using aerosol fields sampled from a global model is used to identify the critical aerosol size distribution parameters necessary for accurately predicting activation. Across the large parameter space used to train them, the emulators estimate cloud droplet number concentration (CDNC) with a mean relative error of 9.2% for aerosol populations without giant cloud condensation nuclei (CCN) and 6.9% when including them. Versus a parcel model driven by those same aerosol fields, the best-performing emulator has a mean relative error of 4.6%, which is comparable with two commonly used activation schemes also evaluated here (which have mean relative errors of 2.9 and 6.7%, respectively). We identify the potential for regional biases in modeled CDNC, particularly in oceanic regimes, where our best-performing emulator tends to overpredict by 7%, whereas the reference activation schemes range in mean relative error from -3 to 7%. The emulators which include the effects of giant CCN are more accurate in continental regimes (mean relative error of 0.3%) but strongly overestimate CDNC in oceanic regimes by up to 22%, particularly in the Southern Ocean. Finally, the biases in CDNC resulting from the subjective choice of activation scheme could potentially influence the magnitude of the indirect effect diagnosed from the model incorporating it.

54 ENVIRONMENTAL SCIENCES↗

Real-time verification of multileaf collimator-driven radiotherapy using a novel optical attenuation-based fluence monitor

Purpose: Multileaf collimator (MLC)-driven conformal radiotherapy modalities [e.g., such as intensity-modulated radiotherapy (IMRT), intensity-modulated arc therapy, and stereotactic body radiotherapy] are more subject to delivery errors and dose calculation inaccuracies than standard modalities. Fluence monitoring during treatment delivery could reduce such errors by allowing an independent interface to quantify and assess measured difference between the delivered and planned treatment administration. We developed an optical attenuation-based detector to monitor fluence for the on-line quality control of radiotherapy delivery. The purpose of the current study was to develop the theoretical background of the invention and to evaluate the detector's performance both statistically and in clinical situations. Methods: We aligned 60 27-cm scintillating fibers coupled to a photodetector via clear optical fibers in the direction of motion of each of the 60 leaf pairs of a 120 leaves Millenium MLC on a Varian Clinac iX. We developed a theoretical model to predict the intensity of light collected on each side of the scintillating fibers when placed under radiation fields of varying sizes, intensities, and positions. The model showed that both the central position of the radiation field on the fiber (x{sub c}) and the integral fluence passing through the fiber ({Phi}{sub int}) could be assessed independently in a single measurement. We evaluated the performance of the prototype by (1) measuring the intrinsic variation of the measured values of x{sub c} and {Phi}{sub int}, (2) measuring the impact on the measured values of x{sub c} and {Phi}{sub int} of random leaf positioning errors introduced into IMRT fields, and (3) comparing the predicted values of x{sub c} and {Phi}{sub int} calculated with the treatment planning software to the measured values of x{sub c} and {Phi}{sub int} in order to assess the predictive effectiveness of the developed theoretical model. Results: We observed a very low intrinsic dispersion, dominated by Poisson statistics, for both x{sub c} (standard deviations of less than 1 mm) and {Phi}{sub int} (standard deviations of less than 0.20%). When confronted with random leaf positioning errors from IMRT segments, {Phi}{sub int} was highly sensitive to single leaf positioning errors as small as 1 mm at isocenter, while x{sub c} was sensitive to leaf pair translation errors of at least 2 mm at isocenter. Owing to the uncertainties in the doses calculated in regions of high perpendicular dose gradients, the measured values of x{sub c} and {Phi}{sub int} deviated from the predicted values of x{sub c} and {Phi}{sub int} by a mean of 1.3 mm and 2.6%, respectively. Conclusion: Our study showed that an optical attenuation-based detector can be used to effectively monitor integral fluence during radiotherapy delivery. The performance of such a system would enable real-time quality control of the incident fluence in current MLC-driven treatments such as IMRT and future adaptive radiotherapy procedures where new treatment plans will have to be delivered without passing thru the current standard quality control chain.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Heating of nonequilibrium electrons by laser radiation in solid transparent dielectrics

A computer simulation of the heating of nonequilibrium electrons by an intense high-frequency electromagnetic field leading to the bulk damage of solid transparent dielectrics under single irradiation has been carried out. The dependences of the avalanche ionization rate on threshold field strength have been derived. Using the Fokker-Planck equation with a flux-doubling boundary condition is shown to lead to noticeable errors even at a ratio of the photon energy to the band gap {approx}0.1. The series of dependences of the critical fields on pulse duration have been constructed for various initial lattice temperatures and laser wavelengths, which allow the electron avalanche to be identified as a limiting breakdown mechanism. The ratio of the energy stored in the electron subsystem to the excess (with respect to the equilibrium state) energy of the phonon subsystem by the end of laser pulse action has been calculated both with and without allowance for phonon heating. The influence of phonon heating on the impact avalanche ionization rate is analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mesh-based super-resolution of fluid flows with multiscale graph neural networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. Furthermore, the architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor–Green Vortex and backward-facing step flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number. Geometry extrapolation studies on a separate cavity flow configuration show promising cross-mesh capabilities of the super-resolution strategy.

Backward-facing step↗

Magnetic and electric dipole moments of the H {sup 3}{Delta}{sub 1} state in ThO

The metastable H {sup 3}{Delta}{sub 1} state in the thorium monoxide (ThO) molecule is highly sensitive to the presence of a CP-violating permanent electric dipole moment of the electron (eEDM) [E. R. Meyer and J. L. Bohn, Phys. Rev. A 78, 010502 (2008)]. The magnetic dipole moment {mu}{sub H} and the molecule-fixed electric dipole moment D{sub H} of this state are measured in preparation for a search for the eEDM. The small magnetic moment {mu}{sub H}=8.5(5)x10{sup -3} {mu}{sub B} displays the predicted cancellation of spin and orbital contributions in a {sup 3}{Delta}{sub 1} paramagnetic molecular state, providing a significant advantage for the suppression of magnetic field noise and related systematic effects in the eEDM search. In addition, the induced electric dipole moment is shown to be fully saturated in very modest electric fields (<10 V/cm). This feature is favorable for the suppression of many other potential systematic errors in the ThO eEDM search experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Baryonic loop in the {rho}-meson self-energy

A relativistic formula is derived for the self-energy of {rho} meson in nuclear matter from a baryonic loop graph containing nucleon and {Delta}(1232). After identifying the Lindhard function, we find another term in it that contributes appreciably to the real part of the self-energy. We also note small errors that may appear in the numerical calculation owing to the use of incorrect {Delta} coupling with other fields and presence of quadratic distribution functions in the self-energy formula.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optimal width of barrier region in X/{gamma}-ray Schottky diode detectors based on CdTe and CdZnTe

The spectral distribution of quantum detection efficiency of X- and {gamma}-ray Schottky diodes based on semi-insulating CdTe or Cd{sub 0.9}Zn{sub 0.1}Te crystals is substantiated and obtained in analytical form. It is shown that the width of the space charge region (SCR) of 6-40 {mu}m at zero bias in CdTe (Cd{sub 0.9}Zn{sub 0.1}Te) Schottky diode is optimal for detecting radiation in the photon energy range above 5-10 keV. Based on the Poisson equation, the relationship between the SCR width and the composition of impurities and the degree of their compensation are investigated. It is shown that the presence of deep levels in the bandgap leads to a considerable increase in space charge density and electric field strength near the crystal surface. However, this effect contributes a small error in the determination of the SCR width using the standard formula for the Schottky diode. It is also shown that the concentration of uncompensated impurities in CdTe and Cd{sub 0.9}Zn{sub 0.1}Te crystals within the 4 Multiplication-Sign 10{sup 11}-10{sup 13} cm{sup -3} range is optimal for the detection efficiency of X- and {gamma}-rays in the photon high-energy range. The record-high values of energy resolution have been obtained in the spectra of {sup 241}Am, {sup 57}Co, {sup 133}Ba and {sup 137}Cs isotopes measured using CdTe crystals with Schottky diodes because the concentration of uncompensated donors in the CdTe crystals (1-2) Multiplication-Sign 10{sup 12} cm{sup -3} falls on an interval of maximum detection efficiency. In the spectrum of {sup 57}Co isotope, the limiting energy resolution has been achieved.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nonlinear force-free extrapolation of the coronal magnetic field based on the magnetohydrodynamic relaxation method

We develop a nonlinear force-free field (NLFFF) extrapolation code based on the magnetohydrodynamic (MHD) relaxation method. We extend the classical MHD relaxation method in two important ways. First, we introduce an algorithm initially proposed by Dedner et al. to effectively clean the numerical errors associated with ∇ · B . Second, the multigrid type method is implemented in our NLFFF to perform direct analysis of the high-resolution magnetogram data. As a result of these two implementations, we successfully extrapolated the high resolution force-free field introduced by Low and Lou with better accuracy in a drastically shorter time. We also applied our extrapolation method to the MHD solution obtained from the flux-emergence simulation by Magara. We found that NLFFF extrapolation may be less effective for reproducing areas higher than a half-domain, where some magnetic loops are found in a state of continuous upward expansion. However, an inverse S-shaped structure consisting of the sheared and twisted loops formed in the lower region can be captured well through our NLFFF extrapolation method. We further discuss how well these sheared and twisted fields are reconstructed by estimating the magnetic topology and twist quantitatively.

79 ASTRONOMY AND ASTROPHYSICS↗

Geological Carbon Sequestration: A New Approach for Near-Surface Assurance Monitoring

There are two distinct objectives in monitoring geological carbon sequestration (GCS): Deep monitoring of the reservoir's integrity and plume movement and near-surface monitoring (NSM) to ensure public health and the safety of the environment. However, the minimum detection limits of the current instrumentation for NSM is too high for detecting weak signals that are embedded in the background levels of the natural variations, and the data obtained represents point measurements in space and time. A new approach for NSM, based on gamma-ray spectroscopy induced by inelastic neutron scatterings (INS), offers novel and unique characteristics providing the following: (1) High sensitivity with a reducible error of measurement and detection limits, and, (2) temporal- and spatial-integration of carbon in soil that results from underground CO{sub 2} seepage. Preliminary field results validated this approach showing carbon suppression of 14% in the first year and 7% in the second year. In addition the temporal behavior of the error propagation is presented and it is shown that for a signal at the level of the minimum detection level the error asymptotically approaches 47%.

54 ENVIRONMENTAL SCIENCES↗

Reconstructing large-scale structure with neutral hydrogen surveys

Upcoming 21-cm intensity surveys will use the hyperfine transition in emission to map out neutral hydrogen in large volumes of the universe. Unfortunately, large spatial scales are completely contaminated with spectrally smooth astrophysical foregrounds which are orders of magnitude brighter than the signal. This contamination also leaks into smaller radial and angular modes to form a foreground wedge, further limiting the usefulness of 21-cm observations for different science cases, especially cross-correlations with tracers that have wide kernels in the radial direction. Here in this paper, we investigate reconstructing these modes within a forward modeling framework. Starting with an initial density field, a suitable bias parameterization and non-linear dynamics to model the observed 21-cm field, our reconstruction proceeds by {combining} the likelihood of a forward simulation to match the observations (under given modeling error and a data noise model) {with the Gaussian prior on initial conditions and maximizing the obtained posterior}. For redshifts z=2 and 4, we are able to reconstruct 21cm field with cross correlation, r c > 0.8 on all scales for both our optimistic and pessimistic assumptions about foreground contamination and for different levels of thermal noise. The performance deteriorates slightly at z=6. The large-scale line-of-sight modes are reconstructed almost perfectly. We demonstrate how our method also provides a technique for density field reconstruction for baryon acoustic oscillations, outperforming standard methods on all scales. We also describe how our reconstructed field can provide superb clustering redshift estimation at high redshifts, where it is otherwise extremely difficult to obtain dense spectroscopic samples, as well as open up a wealth of cross-correlation opportunities with projected fields (e.g. lensing) which are restricted to modes transverse to the line of sight.

21 cm↗

PIV/BOS synthetic image generation in variable density environments for error analysis and experiment design

In this work, we present an image generation methodology based on ray tracing that can be used to render realistic images of Particle Image Velocimetry (PIV) and Background Oriented Schlieren (BOS) experiments in the presence of density/refractive index gradients. This methodology enables the simulation of aero-thermodynamics experiments for experiment design, error, and uncertainty analysis. Images are generated by emanating light rays from the particles or dot pattern, and propagating them through the density gradient field and the optical elements, up to the camera sensor. The rendered images are realistic, and can replicate the features of a given experimental setup, like optical aberrations and perspective effects, which can be deliberately introduced for error analysis. We demonstrate this methodology by simulating a BOS experiment with a known density field obtained from direct numerical simulations (DNS) of homogeneous buoyancy driven turbulence, and comparing the light ray displacements from ray tracing to results from BOS theory. The light ray displacements show good agreement with the reference data. This methodology provides a framework for further development of simulation tools for use in experiment design and development of image analysis tools for PIV and BOS applications. Finally, an implementation of the proposed methodology in a Python-CUDA program is made available as an open source software for researchers.

47 OTHER INSTRUMENTATION↗

MO-FG-303-04: A Smartphone Application for Automated Mechanical Quality Assurance of Medical Accelerators

Purpose: The mechanical quality assurance (QA) of medical accelerators consists of a time consuming series of procedures. Since most of the procedures are done manually – e.g., checking gantry rotation angle with the naked eye using a level attached to the gantry –, it is considered to be a process with high potential for human errors. To remove the possibilities of human errors and reduce the procedure duration, we developed a smartphone application for automated mechanical QA. Methods: The preparation for the automated process was done by attaching a smartphone to the gantry facing upward. For the assessments of gantry and collimator angle indications, motion sensors (gyroscope, accelerator, and magnetic field sensor) embedded in the smartphone were used. For the assessments of jaw position indicator, cross-hair centering, and optical distance indicator (ODI), an optical-image processing module using a picture taken by the high-resolution camera embedded in the smartphone was implemented. The application was developed with the Android software development kit (SDK) and OpenCV library. Results: The system accuracies in terms of angle detection error and length detection error were < 0.1° and < 1 mm, respectively. The mean absolute error for gantry and collimator rotation angles were 0.03° and 0.041°, respectively. The mean absolute error for the measured light field size was 0.067 cm. Conclusion: The automated system we developed can be used for the mechanical QA of medical accelerators with proven accuracy. For more convenient use of this application, the wireless communication module is under development. This system has a strong potential for the automation of the other QA procedures such as light/radiation field coincidence and couch translation/rotations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

High order interpolation of magnetic fields with vector potential reconstruction for particle simulations

We propose a method for interpolating divergence-free continuous magnetic fields via vector potential reconstruction using Hermite interpolation, which ensures high-order continuity for applications requiring adaptive, high-order ordinary differential equation (ODE) integrators, such as the Dormand-Prince method. The method provides C(m) continuity and achieves high-order accuracy, making it particularly suited for particle trajectory integration and Poincaré section analysis under optimal integration order and timestep adjustments. Through numerical experiments, we demonstrate that the Hermite interpolation method preserves volume and continuity, which are critical for conserving toroidal canonical momentum and magnetic moment in guiding center simulations, especially over long-term trajectory integration. Furthermore, we analyze the impact of insufficient derivative continuity on Runge-Kutta schemes and show how it degrades accuracy at low error tolerances, introducing discontinuity-induced truncation errors. Lastly, we demonstrate performant Poincaré section analysis in two relevant settings of field data collocated from finite element meshes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Measurement of Hard X-ray Lens Wavefront Aberrations using Phase Retrieval

Measuring the deviation of a wavefront from a sphere provides valuable feedback on lens alignment and manufacturing errors. We demonstrate that these aberrations can be accurately measured at hard x-ray wavelengths, from far-field intensity measurements, using phase retrieval with a moveable structure in the beam path. We induce aberrations on a hard x-ray kinoform lens through deliberate misalignment and show that the reconstructed wavefronts are in good agreement with numerical simulations. Reconstructions from independent data, with the structure at different longitudinal positions and significantly separated from the beam focus, agreed with a root mean squared error of 0.006 waves.

42 ENGINEERING↗

BXS Re-calibration

Early in the commissioning it was noticed by Cecile Limborg that the calibration of the BXS spectrometer magnet seemed to be different from the strength of the BX01/BX02 magnets. First the BX01/BX02 currents were adjusted to 135 MeV and the beam energy was adjusted to make the horizontal orbit flat. Then BX01/BX02 magnets were switched off and BXS was adjusted to make the horizontal orbit in the spectrometer line flat, without changing the energy of the beam. The result was that about 140-141 MeV were required on the BXS magnet. This measurement was repeated several times by others with the same results. It was not clear what was causing the error: magnet strength or layout. A position error of about 19 mm of the BXS magnet could explain the difference. Because there was a significant misalignment of the vacuum chamber in the BXS line, the alignment of the whole spectrometer line was checked. The vacuum chamber was corrected, but the magnets were found to be in the proper alignment. So we were left with one (or conceivably two) magnet calibration errors. Because BXS is a wedged shaped magnet, the bend angle depends on the horizontal position of the incoming beam. As mentioned, an offset of the beam position of 19 mm would increase or decrease the bend angle roughly by the ratio of 135/141. The figure of 19 mm is special and caused a considerable confusion during the design and measurement of the BXS magnet. This is best illustrated in Figure 1 which was taken out of the BXS Traveler document. The distance between the horizontal midplanes of the poles and the apex of the beam path was chosen to be 19 mm so the beam is close to the good field region throughout its entire path. Thus it seemed possible that there was an error that resulted in the beam not being on this trajectory, or conversely, that the magnetic measurements were done on the wrong trajectory and the magnet was then mis-calibrated. Mechanical measurements of the vacuum chamber made in the tunnel indicated that the vacuum chamber was in fact in the proper position with respect to the magnet - not 19 mm off to one side - so the former possibility was discounted. Review of the Fiducial Report and an interview with Keith Caban convinced me that there was no error in the coordinate system used for magnet measurements. I went and interviewed Andrew Fischer who did the magnetic measurements of BXS. He had extensive records, including photographs of the setups and could quickly answer quite detailed questions about how the measurement was done. Before the interview, I had a suspicion there might have been a sign flip in the x coordinate which because of the wedge would result in the wrong path length and a miscalibration. Andrew was able to pin-point how this could have happened and later confirmed it by looking an measurement data from the BXG magnet done just after BXS and comparing photographs. It turned out that the sign of the horizontal stage travel that drives the measurement wire was opposite that of the x coordinate in the Traveler, and the sign difference wasn't applied to the data. The origin x = 0 was set up correctly, but the wire moved in the opposite direction to what was expected, just as if the arc had been flipped over about the origin. To quantitatively confirm that this was the cause of the observed difference in calibration I used the 'grid data', which was taken with a Hall probe on the BXS magnet originally to measure the FINT (focusing effect) term, and combined it with the Hall probe data taken on the flipped trajectory, and performed the field integral on a path that should give the same result as the design path. This is best illustrated in Figure 2. The integration path is coincident with the desired path from the pivot points (x = 0) outward. Between the pivot points the integration path is a mirror image of the design path, but because the magnet is fairly uniform, for this portion it gives the same result. Most of the calibration error resulted simply from the different path length between the design path and the measured path. The results of the integration on the equivalent path are given in Table 1. The corrected calibration has been used to generate a new polynomial for BXS which was implemented in the control system.

43 PARTICLE ACCELERATORS↗

Effect of initial phase on error in electron energy obtained using paraxial approximation for a focused laser pulse in vacuum

We have investigated the effect of initial phase on error in electron energy obtained using paraxial approximation to study electron acceleration by a focused laser pulse in vacuum using a three dimensional test-particle simulation code. The error is obtained by comparing the energy of the electron for paraxial approximation and seventh-order correction description of the fields of Gaussian laser. The paraxial approximation predicts wrong laser divergence and wrong electron escape time from the pulse which leads to prediction of higher energy. The error shows strong phase dependence for the electrons lying along the axis of the laser for linearly polarized laser pulse. The relative error may be significant for some specific values of initial phase even at moderate values of laser spot sizes. The error does not show initial phase dependence for a circularly laser pulse.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗