Scattering of relativistic and ultra-relativistic electrons by obliquely propagating Electromagnetic Ion Cyclotron waves
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Bogdan Uzbekov↗
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Investigating effects of relativistic kinematics, dimensionality, interactions, and short-range correlations on the ratio of quartic over quadratic nuclear symmetry energies
While ample evidence for the so-called empirical parabolic law of the Equation of State (EOS) of isospin asymmetric nuclear matter (ANM) has been obtained in many studies within both non-relativistic and relativistic nuclear many-body theories using various interactions, it has been unclear if there is any fundamental physics reason for the small quartic symmetry energy compared to the quadratic one even as the ANM approaches pure neutron matter. Within both relativistic and non-relativistic Free Fermi Gas (FFG) models in coordinate spaces of arbitrary dimension d with and without considering Short-Range Correlations (SRC) as well as non-linear Relativistic Mean Field (RMF) models, we study effects of relativistic kinematics, dimensionality, interactions and SRC on the ratio Ψ(ρ) of quartic over quadratic symmetry energies in ANM EOSs. We found that the ratio Ψ(ρ) in the FFG model depends strongly on the dimension d. While it is very small already in the normal 3D space, it could be even smaller in spaces with reduced dimensions for sub-systems of particles in heavy-ion reactions and/or whole neutron stars due to constraints, collectivities and/or symmetries. Here, we also found that the ratio Ψ(ρ) could theoretically become very large only at the ultra-relativistic limit far above the density reachable in neutron stars. On the other hand, nuclear interaction directly and/or indirectly through SRC-induced high-momentum nucleons affect significantly the density dependence of Ψ(ρ) compared to the relativistic FFG model prediction. The SRC affects significantly not only the kinetic energy of symmetric nuclear matter but also the ratio Ψ(ρ) while the relativistic corrections are found negligible. The results may help better understand the EOS of dense neutron-rich matter.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Relativistic flying laser focus by a laser-produced parabolic plasma mirror
Here, the question of electromagnetic field intensification towards the values typical for strong field quantum electrodynamics is of fundamental importance. One of the most promising intensification schemes is based on the relativistic-flying mirror concept, which shows that the electromagnetic radiation reflected by the mirror will be frequency upshifted by a factor of 4γ 2 (γ is the Lorentz factor of the mirror). In laser-plasma interactions, such a mirror travels with relativistic velocities through plasma and typically has a parabolic form, which is advantageous for light intensification. Thus, a relativistic-flying parabolic mirror reflects the counterpropagating radiation in the form of a focused and flying electromagnetic wave with a high frequency. The relativistic-flying motion of the laser focus makes the electric and magnetic field distributions of the focus complicated, and the mathematical expressions describing the field distributions of the focus become of fundamental interest. We present analytical expressions describing the field distribution formed by an ideal flying mirror which has a perfect reflectance over the entire surface and wavelength range. The peak field strength of an incident laser pulse with a center wavelength of λ 0 and an effective beam radius of w e is enhanced by a factor proportional to γ 3 (w e /λ 0 ) in the relativistic limit. Electron-positron pair production is investigated in the context of invariant fields based on the enhanced electromagnetic field. The pair production rate under the relativistic-flying laser focus is modified by the Lorentz γ-factor and the beam radius-wavelength ratio (w e /λ 0 ). We show that the electron-positron pairs can be created by colliding two counterpropagating relativistic-flying laser focuses in vacuum, each of which is formed when a 180 TW laser pulse is reflected by a relativistic-flying parabolic mirror with γ=12.2.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Recent developments in mathematical aspects of relativistic fluids
Abstract We review some recent developments in mathematical aspects of relativistic fluids. The goal is to provide a quick entry point to some research topics of current interest that is accessible to graduate students and researchers from adjacent fields, as well as to researches working on broader aspects of relativistic fluid dynamics interested in its mathematical formalism. Instead of complete proofs, which can be found in the published literature, here we focus on the proofs’ main ideas and key concepts. After an introduction to the relativistic Euler equations, we cover the following topics: a new wave-transport formulation of the relativistic Euler equations tailored to applications; the problem of shock formation for relativistic Euler; rough (i.e., low-regularity) solutions to the relativistic Euler equations; the relativistic Euler equations with a physical vacuum boundary; relativistic fluids with viscosity. We finish with a discussion of open problems and future directions of research.
Disconzi, Marcelo (ORCID:0000000234497778)↗
Relativistic Douglas–Kroll–Hess calculations of hyperfine interactions within first-principles multireference methods
A relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas–Kroll–Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods, including spin–orbit coupling in the Molcas/OpenMolcas package. This implementation is applied to calculate relativistic hyperfine coupling (HFC) parameters for atomic systems and diatomic radicals with valence s or d orbitals by systematically varying active space size in the restricted active space self-consistent field formalism with restricted active space state interaction for spin–orbit coupling. The DKH relativistic treatment of the hyperfine interaction reduces the Fermi contact contribution to the HFC due to the presence of kinetic factors that regularize the singularity of the Dirac delta function in the nonrelativistic Fermi contact operator. This effect is more prominent for heavier nuclei. As the active space size increases, the relativistic correction of the Fermi contact contribution converges well to the experimental data for light and moderately heavy nuclei. The relativistic correction, however, does not significantly affect the spin-dipole contribution to the hyperfine interaction. In addition to the atomic and molecular systems, the implementation is applied to calculate the relativistic HFC parameters for large trivalent and divalent Tb-based single-molecule magnets (SMMs), such as Tb(III)Pc2 and Tb(II)(CpiPr5)2 without ligand truncation using well-converged basis sets. In particular, for the divalent SMM, which has an unpaired valence 6s/5d hybrid orbital, the relativistic treatment of HFC is crucial for a proper description of the Fermi contact contribution. Even with the relativistic hyperfine Hamiltonian, the divalent SMM is shown to exhibit strong tunability of HFC via an external electric field (i.e., strong hyperfine Stark effect).
Chemistry↗
Physics of Nonmagnetic Relativistic Thermal Plasmas
A detailed treatment of the kinematics of relativistic systems of particles and photons is presented. In the case of a relativistic Maxwell-Boltzmann distribution of particles, the reaction rate and luminosity are written as single integrals over the invariant cross section, and the production spectrum is written as a double integral over the cross section differential in the energy of the produced particles (or photons) in the center-of-momentum system of two colliding particles. The results are applied to the calculation of the annihilation spectrum of a thermal electron-positron plasma, confirming previous numerical and analytic results. Relativistic thermal electron-ion and electron-electron bremsstrahlung are calculated exactly to lowest order, and relativistic thermal electron-positron bremsstrahlung is calculated in an approximate fashion. An approximate treatment of relativistic Comptonization is developed. The question of thermalization of a relativistic plasma is considered. A formula for the energy loss or exchange rate from the interaction of two relativistic Maxwell-Boltzmann plasmas at different temperatures is derived. Application to a stable, uniform, nonmagnetic relativistic thermal plasma is made. Comparison is made with other studies.
Dermer, C. D.↗
Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering
The flux level of outer-zone relativistic electrons (above 1 MeV) is extremely variable during geomagnetic storms, and controlled by a competition between acceleration and loss. Precipitation of these electrons due to resonant pitch-angle scattering by electromagnetic ion cyclotron (EMIC) waves is considered one of the major loss mechanisms. This mechanism was suggested in early theoretical studies more than three decades ago. However, direct experimental evidence of the wave role in relativistic electrons precipitation is difficult to obtain because of lack of concurrent measurements of precipitating electrons at low altitudes and the waves in a magnetically conjugate equatorial region. Recently, the data from balloon-borne X-ray instruments provided indirect but strong evidence on an efficiency of the EMIC wave induced loss for the outer-zone relativistic electrons. These observations stimulated theoretical studies that, particularly, demonstrated that EMIC wave induced pitch-angle diffusion of MeV electrons can operate in the strong diffusion limit and this mechanism can compete with relativistic electron depletion caused by the Dst effect during the initial and main phases of storm. Although an effectiveness of relativistic electron scattering by EMIC waves depends strongly on the wave spectral properties, the most favorable assumptions regarding wave characteristics has been made in all previous theoretical studies. Particularly, only quasi field-aligned EMIC waves have been considered as a driver for relativistic electron loss. At the same time, there is growing experimental and theoretical evidence that these waves can be highly oblique; EMIC wave energy can occupy not only the region of generation, i.e. the region of small wave normal angles, but also the entire wave normal angle region, and even only the region near 90 degrees. The latter can dramatically change he effectiveness of relativistic electron scattering by EMIC waves. In the present study, we calculate the pitch-angle diffusion coefficients using the typical wave normal distributions obtained from our self-consistent ring current-EMIC wave model, and try to quantify the effect of EMIC wave normal angle characteristics on relativistic electron scattering.
Gamayunov, K. V.↗
Birefringence in thermally anisotropic relativistic plasmas and its impact on laser–plasma interactions
One of the paradigm-shifting phenomena triggered in laser–plasma interactions at relativistic intensities is the so-called relativistic transparency. As the electrons become heated by the laser to relativistic energies, the plasma becomes transparent to the laser light even though the plasma density is sufficiently high to reflect the laser pulse in the non-relativistic case. This paper highlights the impact that relativistic transparency can have on laser-matter interactions by focusing on a collective phenomenon that is associated with the onset of relativistic transparency: plasma birefringence in thermally anisotropic relativistic plasmas. Here, the optical properties of such a system become dependent on the polarization of light, and this can serve as the basis for plasma-based optical devices or novel diagnostic capabilities.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Relativistic Navigation: A Theoretical Foundation
We present a theoretical foundation for relativistic astronomical measurements in curved space-time. In particular, we discuss a new iterative approach for describing the dynamics of an isolated astronomical N-body system in metric theories of gravity. To do this, we generalize the Fock-Chandrasekhar method of the weak-field and slow-motion approximation (WFSMA) and develop a theory of relativistic reference frames (RF's) for a gravitationally bounded many-extended-body problem. In any proper RF constructed in the immediate vicinity of an arbitrary body, the N-body solutions of the gravitational field equations are formally presented as a sum of the Riemann-flat inertial space-time, the gravitational field generated by the body itself, the unperturbed solutions for each body in the system transformed to the coordinates of this proper RF, and the gravitational interaction term. We develop the basic concept of a general WFSMA theory of the celestial RF's applicable to a wide class of metric theories of gravity and an arbitrary model of matter distribution. We apply the proposed method to general relativity. Celestial bodies are described using a perfect fluid model; as such, they possess any number of internal mass and current multipole moments that explicitly characterize their internal structures. The obtained relativistic corrections to the geodetic equations of motion arise because of a coupling of the bodies' multiple moments to the surrounding gravitational field. The resulting relativistic transformations between the different RF's extend the Poincare group to the motion of deformable self-gravitating bodies. Within the present accuracy of astronomical measurements we discuss the properties of the Fermi-normal-like proper RF that is defined in the immediate vicinity of the extended compact bodies. We further generalize the proposed approximation method and include two Eddington parameters (gamma, Beta). This generalized approach was used to derive the relativistic equations of satellite motion in the vicinity of the extended bodies. Anticipating improvements in radio and laser tracking technologies over the next few decades, we apply this method to spacecraft orbit determination. We emphasize the number of feasible relativistic gravity tests that may be performed within the context of the parameterized WFSMA. Based on the planeto-centric equations of motion of a spacecraft around the planet, we suggested a new null test of the Strong Equivalence Principle (SEP). The experiment to measure the corresponding SEP violation effect could be performed with the future Mercury Orbiter mission. We discuss other relativistic effects, including the perihelion advance and the redshift and geodetic precession of the orbiter's orbital plane about Mercury, as well as the possible future implementation of the proposed formalism in software codes developed for solar-system orbit determination. All the important calculations are completely documented, and the references contain an extensive list of cited literature.
Turyshev, Slava G.↗
Occurrence Characteristics of Relativistic Electron Microbursts from SAMPEX Observations
We study the occurrence of relativistic microbursts observed by the Solar Anomalous Magnetospheric Particle Explorer (SAMPEX) satellite. An algorithm is used to identify 193,694 relativistic microbursts in the greater than 1.05 MeV electron fluxes occurring across the time period 23 August 1996 to 11 August 2007, nearly a full solar cycle. Our observations are normalized to provide the change in absolute occurrence rates with various parameters. We find that relativistic microbursts are mostly confined to the outer radiation belt, from L = 3-8, occurring primarily on the morningside, between 0 and 13 magnetic local time (MLT). This L and MLT distribution is consistent with the L and MLT distribution of whistler mode chorus amplitude. Thus, our observations favor whistler mode chorus wave activity as a driver of relativistic microbursts. Relativistic microbursts become more frequent as the geomagnetic activity level increases and are more frequent during equinoxes than during the solstices. The peak occurrence frequency of the relativistic microbursts moves to lower L as the geomagnetic activity increases, reaching a peak occurrence rate of one microburst every 10.4 s (on average) at L = 4 for 6.6 less than or equal to K(p) less than or equal to 8.7. Microbursts primarily occur outside of the plasmapause and track the inward movement of the plasmapause with increasing geomagnetic activity. The L and MLT distribution of the relativistic microbursts exhibits a peak occurrence of one microburst every 8.6 (98.0) s during active (disturbed) conditions, with the peak located at L = 5 (L = 5.5) and 08 (08) MLT.
Douma, Emma↗
Evolution of Pitch Angle Distributions of Relativistic Electrons During Geomagnetic Storms: Van Allen Probes Observations
We present a study analyzing relativistic and ultra relativistic electron energization and the evolution of pitch angle distributions using data from the Van Allen Probes. We study the connection between energization and isotropization to determine if there18is a coherence across storms and across energies. Pitch angle distributions are fit with a J(sub 0) sin(sup n)θ function, and the variable ’n’ is characterized as the pitch angle index and tracked over time. Our results show that, consistently across all storms with ultra relativistic electron energization, electron distributions are most anisotropic within around a day of Dst(sub min) and become more isotropic in the following week. Also, each consecutively higher energy channel is associated with higher anisotropy after storm main phase. Changes in the pitch angle index are reflected in each energy channel; when 1.8 MeV electron pitch angle distributions increase (or decrease) in pitch angle index, so do the other energy channels. We show that the peak anisotropies differ between CME- and CIR- driven storms and measure the relaxation rate as the anisotropy falls after the storm. The isotropization rate in pitch angle index for CME-driven storms is -0.15±0.02 day(sup −1) at 1.8 MeV, -0.30±0.01 day(sup −1) at 3.4 MeV, and -0.39±0.02 day(sup −1) at 5.2 MeV. For CIR-driven storms, the isotropization rates are -0.10±0.01 day(sup −1) for 1.8 MeV, -0.13±0.02 day(sup −1) for 3.4 MeV, and -0.11±0.0231 day(sup −1) for 5.2 MeV. This study shows that there is a global coherence across energies and that storm type may play a role in the evolution of electron pitch angle distributions. Plain Language Summary Using Van Allen Probes data, we measure pitch angle distributions of relativistic and ultra relativistic electrons. Anisotropic pitch angle distributions are sharply peaked around 90 degrees. More evenly distributed pitch angles are isotropic. Our results show that, consistently across all storms with ultra relativistic electron enhancements, electrons are most anistropic within around a day of storm onset and slowly isotropize in the following week. In addition, each consecutively higher energy channel is also associated with higher anisotropy after the main phase of geomagnetic storms, a characteristic which holds through the storm and recovery. Changes in the pitch angle index are reflected in each energy channel; when 1.8 MeV electrons increase (or decrease) in pitch angle index, so do all the other energy channels. In a superposed epoch study, we show that the peak anisotropies differ between different storm drivers (namely, coronal mass ejections and corotating interaction regions) and measure the isotropization rate as the anisotropy falls after the storm. This study shows that there is a global coherence across energies and that storm type may play a role in the evolution of electron pitch angle distributions.
pitch angle distributions↗
General relativistic pulsations of ultra-massive ZZ Ceti stars
ABSTRACT Ultra-massive white dwarf stars are currently being discovered at a considerable rate, thanks to surveys such as the Gaia space mission. These dense and compact stellar remnants likely play a major role in Type Ia supernova explosions. It is possible to probe the interiors of ultra-massive white dwarfs through asteroseismology. In the case of the most massive white dwarfs, general relativity could affect their structure and pulsations substantially. In this work, we present results of relativistic pulsation calculations employing relativistic ultra-massive ONe-core white dwarf models with hydrogen-rich atmospheres and masses ranging from 1.29 to $1.369 \ \mathrm{M}_{\odot }$ with the aim of assessing the impact of general relativity on the adiabatic gravity (g)-mode period spectrum of very high mass ZZ Ceti stars. Employing the relativistic Cowling approximation for the pulsation analysis, we find that the critical buoyancy (Brunt–Väisälä) and acoustic (Lamb) frequencies are larger for the relativistic case, compared to the Newtonian case, due to the relativistic white dwarf models having smaller radii and higher gravities for a fixed stellar mass. In addition, the g-mode periods are shorter in the relativistic case than those in the Newtonian computations, with relative differences of up to ∼$50$ per cent for the highest mass models ($1.369 \ \mathrm{M}_{\odot }$) and for effective temperatures typical of the ZZ Ceti instability strip. Hence, the effects of general relativity on the structure, evolution, and pulsations of white dwarfs with masses larger than ∼$1.29 \ \mathrm{M}_{\odot }$ cannot be ignored in the asteroseismological analysis of ultra-massive ZZ Ceti stars.
79 ASTRONOMY AND ASTROPHYSICS↗
Relativistic partial waves for celestial amplitudes
The formalism of relativistic partial wave expansion is developed for four-point celestial amplitudes of massless external particles. In particular, relativistic partial waves are found as eigenfunctions to the product representation of celestial Poincaré Casimir operators with appropriate eigenvalues. The requirement of hermiticity of Casimir operators is used to fix the corresponding integral inner product, and orthogonality of the obtained relativistic partial waves is verified explicitly. The completeness relation, as well as the relativistic partial wave expansion follow. Example celestial amplitudes of scalars, gluons, gravitons and open superstring gluons are expanded on the basis of relativistic partial waves for demonstration. A connection with the formulation of relativistic partial waves in the bulk of Minkowski space is made in appendices.
79 ASTRONOMY AND ASTROPHYSICS↗
Analysis of the multicomponent relativistic Boltzmann equation for electron scattering in big bang nucleosynthesis
Big-bang nucleosynthesis (BBN) is valuable as a means to constrain the physics of the early universe and it is the only probe of the radiation-dominated epoch. A fundamental assumption in BBN is that the nuclear velocity distributions obey Maxwell-Boltzmann (MB) statistics as they do in stars. Specifically, the BBN epoch is characterized by a dilute baryon plasma for which the velocity distribution of nuclei is mainly determined by the dominant Coulomb elastic scattering with mildly relativistic electrons. One must therefore deduce the momentum distribution for reacting nuclei from the multicomponent relativistic Boltzmann equation. However, the full multicomponent relativistic Boltzmann equation has only recently been analyzed and its solution has only been worked out in special cases. Moreover, a variety of schemes have been proposed that introduce nonthermal components into the BBN environment which can alter the thermal distribution of reacting nuclei. Here, we construct the relativistic Boltzmann equation in the context of BBN. We also derive a Langevin model and perform relativistic Monte-Carlo simulations which clarify the baryon distribution during BBN and can be used to analyze any relaxation from a nonthermal injection. Further, we show by these analyses that the thermalization process leads to a nuclear distribution function that remains very close to MB statistics even during the most relativistic environment relevant to BBN. Hence, the predictions of standard BBN remain unchanged.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Band structures and Z 2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as the transition-metal dichalcogenides (TMDs), relativistic effects must be taken into account in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices that arise when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids either at the nonrelativistic or the relativistic level. Here, in this study, we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structures, along with a discussion of their SOC-driven properties (Rashba splitting and Z 2 topological invariants). We demonstrate the viability of our approach even when large basis sets with multiple basis functions involving various valence orbitals (denoted triple- and quadruple-ζ) are used in the relativistic regime. Our method does not require the use of pseudopotentials and provides access to all electronic states within the same framework. Our study paves the way for direct studies of material properties, such as the parameters in spin Hamiltonians, that depend heavily on the electron density near atomic nuclei where relativistic and SOC effects are the strongest.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Relativistic Astrophysics in Black Hole and Low-Mass Neutron Star Binaries LTSA98
My group, in close collaboration with Dr. Zhang's group at University of Alabama-Huntsville, have been systematically analyzing and re-analyzing a substantial amount of archival data from previous and ongoing X-ray missions, in order to study possible relativistic effects around stellar-mass black holes and neutron stars. Our effort has been focused primarily on the data from the Rossi X-ray Timing Explorer. We carefully studied interesting quasi-periodic X-ray variability in newly discovered black hole candidates (XTE J1859+226 and XTE J1550-564), which, as we had proposed earlier, could be caused by general relativistic process (e.g., frame dragging) around the central black hole. We also discovered an intriguing temporal correlation between X-ray photons at different energies that is associated with the quasi-periodic signals of interest. The results provided new insights into the physical origin of the phenomena. Furthermore, we studied the spectral lines of black hole candidates which provide another avenue for studying general relativistic processes around black holes. The lines-may originate in the relativistic jets (which could be powered by the spin of the black hole) or in the disk around the black hole, as in the cases of 4U 1630-47 and GX 339-4 (two well-known black hole candidates), and may thus be distorted or shifted due to relativistic effects. Of course, neutron star systems were not forgotten either. After examining the properties of newly discovered fast quasi-periodic variability (at kiloHertz) associated with such systems, we proposed a relativistic model to explain the origin of the signals. We have also started to use new great observatories in orbit (such as Chandra and XMM-Newton) to observe the sources that are of interest to us. Finally, interesting results were also been obtained from our collaborations with other groups who are interested in some of the same objects. Such collaborative efforts have greatly enhanced the project and will likely continue in the future.
Cui, Wei↗
Normalizing a Relativistic Model of X-Ray Reflection Definition of the Reflection Fraction and Its Implementation in relxill
Aims. The only relativistic reflection model that implements a parameter relating the intensity incident on an accretion disk to the observed intensity is relxill. The parameter used in earlier versions of this model, referred to as the reflection strength, is unsatisfactory; it has been superseded by a parameter that provides insight into the accretion geometry, namely the reflection fraction. The reflection fraction is defined as the ratio of the coronal intensity illuminating the disk to the coronal intensity that reaches the observer. Methods. The relxill model combines a general relativistic ray-tracing code and a photoionization code to compute the component of radiation reflected from an accretion that is illuminated by an external source. The reflection fraction is a particularly important parameter for relativistic models with well-defined geometry, such as the lamp post model, which is a focus of this paper. Results. Relativistic spectra are compared for three inclinations and for four values of the key parameter of the lamp post model,namely the height above the black hole of the illuminating, on-axis point source. In all cases, the strongest reflection is produced for low source heights and high spin. A low-spin black hole is shown to be incapable of producing enhanced relativistic reflection. Results for the relxill model are compared to those obtained with other models and a Monte Carlo simulation. Conclusions. Fitting data by using the relxill model and the recently implemented reflection fraction, the geometry of a system can be constrained. The reflection-fraction is independent of system parameters such as inclination and black hole spin. The reflection-fraction parameter was implemented with the name reflec_frac all flavours of the relxill model, and the non-relativistic reflection model xillver, in v0.4a (18 January 2016).
accretion↗
Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds
Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗