Radiation from slots on cylindrical bodies using geometrical theory of diffraction and creeping wave theory
Wedge diffraction and creeping wave theory for computing radiation patterns of slots on cylindrical bodies
Balanis, C. A.↗
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Chiral Effective Field Theory and the High-Density Nuclear Equation of State
Born in the aftermath of core-collapse supernovae, neutron stars contain matter under extraordinary conditions of density and temperature that are difficult to reproduce in the laboratory. In recent years, neutron star observations have begun to yield novel insights into the nature of strongly interacting matter in the high-density regime where current theoretical models are challenged. At the same time, chiral effective field theory has developed into a powerful framework to study nuclear matter properties with quantified uncertainties in the moderate-density regime for modeling neutron stars. In this article, we review recent developments in chiral effective field theory and focus on many-body perturbation theory as a computationally efficient tool for calculating the properties of hot and dense nuclear matter. We also demonstrate how effective field theory enables statistically meaningful comparisons among nuclear theory predictions, nuclear experiments, and observational constraints on the nuclear equation of state.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Theory of wing-body drag at supersonic speeds
The relation of Whitcomb's area rule to the linear formulas for wave drag at slightly supersonic speeds is discussed. By adopting an approximate relation between the source strength and the geometry of a wing-body combination, the wave drag theory is expressed in terms involving the areas intercepted by oblique planes or Mach planes. The resulting formulas are checked by comparison with the drag measurements obtained in wind tunnel experiments and in experiments with falling models in free air. Finally, a theory for determining wing-body shapes of minimum drag at supersonic Mach numbers is discussed and some preliminary experiments are reported.
Jones, R. T.↗
Interpretation of lightcurves of atmosphereless bodies. I - General theory and new inversion schemes
Theoretical models of light-curve inversion that can be used in photomorphography, i.e., determination of the 3D shape and/or the light-scattering behavior of the surface of a body from disk-integrated photometry. These methods can be applied to atmosphereless bodies, mainly asteroids and planetary satellites, in the solar system. The inversion comprises three steps. First, a function containing data on the shape and the albedo variegation of an asteroid is determined. In the second step, separate expressions for the inverse of the Gaussian curvature and the albedo distribution are derived from the information obtained in the first step. In the third step, the nontrivial problem of determining the radius vector of the surface from the Gaussian curvature is solved by using iterative optimization procedures.
Kaasalainen, M.↗
Theory of wing-body drag at supersonic speeds
The relation of Whitcomb's "area rule" to the linear formulas for wave drag at lightly supersonic speeds is discussed. By adopting an approximate relation between the source strength and the geometry of a wing-body combination, the wave-drag theory is expressed in terms involving the areas intercepted by oblique planes or Mach planes. The resulting formulas are checked by comparison with the drag measurements obtained in wind-tunnel experiments and in experiments with falling models in free air. Finally, a theory for determining wing-body shapes of minimum drag at supersonic Mach numbers is discussed and some preliminary experiments are reported.
Jones, Robert T↗
Application of the pseudostate theory to the three-body Lambert problem
The pseudostate theory, which approximates three-body trajectories by overlapping the conic effects of both massive bodies on the third body, has been used to solve boundary value problems. Frequently, the approach to the secondary is quite close, as in interplanetary gravity assist trajectories or satellite tour trajectories. In this case the orbit with respect to the primary is radically changed so that perturbation techniques are time consuming, yet higher accuracy than point-to-point conics (V-infinity matching) is necessary. This method reduces the solution of the three-body Lambert problem to solving two conic Lambert problems and inverting a 7 x 7 matrix, the components of which are all found analytically. Typically 90-95% of the point-to-point conic error with respect to an integrated trajectory is eliminated.
Byrnes, D. V.↗
Application of the pseudostate theory to the three-body Lambert problem
The pseudostate theory, which approximates three-body trajectories by overlapping the conic effects of both massive bodies on the third body, has been used to solve boundary-value problems. Frequently, the approach to the secondary is quite close, as in interplanetary gravity-assist or satellite-tour trajectories. In this case, the orbit with respect to the primary is radically changed so that perturbation techniques are time consuming, yet higher accuracy than point-to-point conics is necessary. This method reduces the solution of the three-body Lambert problem to solving two conic Lambert problems and inverting a 7 x 7 matrix, the components of which are all found analytically. Typically 90-95 percent of the point-to-point conic error, with respect to an integrated trajectory, is eliminated.
Byrnes, Dennis V.↗
Electronic Properties of Ultra‐Wide Bandgap B x Al 1− x N Computed from First‐Principles Simulations
Abstract Ultra‐wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakdown fields, high thermal conductivity, and high mechanical strengths. AlN and BN have been extensively researched, however, their alloys, B x Al 1− x N, are much less studied despite their ability to offer tunable properties by adjusting x . In this article, the electronic properties of 17 recently predicted ground states of B x Al 1− x N in the x = 0 − 1 range are predicted using first‐principles density functional theory and many‐body perturbation theory within GW approximation. All the B x Al 1− x N structures are found to be UWBG materials and have bandgaps that vary linearly from that of wurtzite‐phase ( w ) AlN (6.19 eV) to that of w ‐BN (7.47 eV). The bandstructures of B x Al 1− x N show that a direct‐to‐indirect bandgap crossover occurs near x = 0.25. Furthermore, it is found that B x Al 1− x N alloys have much larger dielectric constants than the constituent bulk materials (AlN = 9.3 ɛ 0 or BN = 7.3 ɛ 0 ), with values reaching as high as 12.1 ɛ 0 . These alloys are found to exhibit large dielectric breakdown fields in the range 9–35 MV cm −1 with a linear dependence on x . This work provides the much needed advancement in the understanding of the properties of B x Al 1− x N to aid their application in next‐generation devices.
Milne, Cody L.↗
P SI4 1.4: Open-source software for high-throughput quantum chemistry
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
International Workshop on Electronic Structure 2024 (ES 24)
The 36th annual Workshop on Recent Developments in Electronic Structure Theory commenced on June 2-5, 2024 at Boston University with 136 in-person and 75 virtual attendees. The organizing committee was composed of five faculty at Boston University with seven local area faculty comprising the greater Boston area advisory committee. On the first day, two hands-on workshops, NEXMD and ComDMFT were held on June 2, two full days of presentations were held on June 3-4 and one half day on June 5. There were 19 invited speakers who spoke about the state-of-the-art in electronic structure methods, including density functional theory, many-body perturbation theory, and the incorporation of machine learning into electronic structure calculations. In addition, 45 young scientists presented posters on June 4. Housing at a reduced rate was provided at the Boston University dormitories. This conference provided a valuable opportunity for scientists, students, postdocs, and senior researchers alike, to disseminate their latest research results, discuss their ideas and best practices, learn from each other, and form new collaborations.
42 ENGINEERING↗
The relativistic Roche problem. I - Equilibrium theory for a body in equatorial, circular orbit around a Kerr black hole.
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Fishbone, L. G.↗
Supplementary note on modified-impact-theory calculations for bodies of revolution having minimum drag at hypersonic speeds
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Resnikoff, Meyer M↗
Influence of Polymorphism on the Electronic Structure of Ga 2 O 3
The search for new wide-band-gap materials is intensifying to satisfy the need for more advanced and energy-efficient power electronic devices. Ga 2 O 3 has emerged as an alternative to SiC and GaN, sparking a renewed interest in its fundamental properties beyond the main β-phase. Here, three polymorphs of Ga 2 O 3 , α, β, and ε, are investigated using X-ray diffraction, X-ray photoelectron and absorption spectroscopy, and ab initio theoretical approaches to gain insights into their structure–electronic structure relationships. Valence and conduction electronic structure as well as semicore and core states are probed, providing a complete picture of the influence of local coordination environments on the electronic structure. State-of-the-art electronic structure theory, including all-electron density functional theory and many-body perturbation theory, provides detailed understanding of the spectroscopic results. The calculated spectra provide very accurate descriptions of all experimental spectra and additionally illuminate the origin of observed spectral features. This paper provides a strong basis for the exploration of the Ga 2 O 3 polymorphs as materials at the heart of future electronic device generations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics
Abstract In this work, we introduce a 2D materials family with chemical formula MX 2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX 2 family. Our calculations reveal that the predicted SbX 2 and BiX 2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX 2 monolayers from their bulk counterparts is experimentally viable.
Materials Science↗
ABINIT: Overview and focus on selected capabilities
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optical properties of cubic boron arsenide
The ultrahigh thermal conductivity of cubic boron arsenide (BAs) makes it a promising material for next-generation electronics and optoelectronics. Here, we report measured optical properties of BAs crystals, including the complex dielectric function, refractive index, and absorption coefficient in the ultraviolet, visible, and near-infrared wavelength range. In this work, the data were collected at room temperature using spectroscopic ellipsometry and transmission and reflection spectroscopy. We further calculated the optical response using density functional theory and many-body perturbation theory, considering quasiparticle and excitonic corrections. The computed values for the direct and indirect bandgaps (4.25 eV and 2.07 eV) agree well with the measured results (4.12 eV and 2.02 eV). Our findings pave the way for using BAs in future electronic and optoelectronic applications that take advantage of its demonstrated ultrahigh thermal conductivity and predicted high ambipolar carrier mobility.
74 ATOMIC AND MOLECULAR PHYSICS↗
Spin–orbit effects on the electronic and optical properties of lead iodide
Lead iodide (PbI2) has gained much interest due to its direct electronic gap in the visible range and layered crystal structure. It has thereby been considered as a promising material for applications in atomically thin optoelectronic devices. In this work, we present a detailed investigation of the effect of spin–orbit coupling (SOC) that arises from the presence of heavy atoms on the electronic and optical properties of PbI2 using first-principles calculations based on density-functional theory and many-body perturbation theory. We find that SOC not only alters the bandgap but also induces the mixing of orbital characters, resulting in a significant change in the overall band structure and charge carrier effective masses. Moreover, the band orbital mixing caused by SOC results in the dramatic change in optical transition matrix elements and, correspondingly, the absorption spectrum. Our experimentally measured absorption spectra validate the calculation results and demonstrate the importance of SOC in the optical processes of PbI2. Our findings provide insights that are important for the potential use of PbI2 as a material platform for visible optoelectronic devices.
Physics↗
Localized excitons in defective monolayer germanium selenide
Germanium selenide (GeSe) is a van der Waals–bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for two-dimensional (2D) semiconductor applications. In the monolayer, due to reduced dimensionality and, thus, screening environment, perturbations such as the presence of defects have a significant impact on its properties. We apply density functional theory and many-body perturbation theory to understand the electronic and optical properties of GeSe containing a single selenium vacancy in the –2 charge state. We predict that the vacancy results in midgap “trap states” that strongly localize the electron and hole density and lead to sharp, low-energy optical absorption peaks below the predicted pristine optical gap. Analysis of the exciton wave function reveals that the 2D Wannier-Mott exciton of the pristine material monolayer is strongly modified by the presence of the defect. The lowest-energy exciton wave function is highly localized around the defect, with the Bohr radius reduced by a factor of 4 when compared to the pristine material and a dipole moment along the out-of-plane axis due to the defect-induced symmetry breaking. Altogether, these results suggest that the vacancy significantly modifies the excitonic properties of the system, demonstrating the importance of considering defects in the context of material design.
2-dimensional systems↗