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Naturalness, Extra-Empirical Theory Assessments, and the Implications of Skepticism
Naturalness is an extra-empirical quality that aims to assess plausibility of a theory. Finetuning measures are often deputized to quantify the task. However, knowing statistical distributions on parameters appears necessary. Such meta-theories are not known yet. A critical discussion of these issues is presented, including their possible resolutions in fixed points. Both agreement to and skepticism of naturalness's utility remains credible, as is skepticism to any extra-empirical theory assessment (SEETA) that claims to identify "more correct" theories that are equally empirically adequate. The severe implications of SEETA are set forward in some detail. Here, we conclude with a summary and discussion of the viability of three main viewpoints toward naturalness and fine-tuning, where the "moderate naturalness position" is suggested to be most appealing, not suffering from the disquietudes of the extreme pro- and anti-naturalness positions.
Nonequilibrium Dynamical Mean-Field Theory for the Charge-Density-Wave Phase of the Falicov-Kimball Model
Nonequilibrium dynamical mean-field theory (DMFT) is developed for the case of the charge-density-wave ordered phase. We consider the spinless Falicov-Kimball model which can be solved exactly. This strongly correlated system is then placed in an uniform external dc electric field. We present a complete derivation for nonequilibrium dynamical mean-field theory Green’s functions defined on the Keldysh-Schwinger time contour. Here, we also discuss numerical issues involved in solving the coupled equations.
Kinetics of 1-butyl and 2-butyl radical reactions with molecular oxygen: Experiment and theory
Not Available
Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations
Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.
Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficult to apply the method in nonadiabatic dynamics simulations. While it has already been shown that such numerical artifacts can be fully removed by using similarity constrained coupled cluster (SCC) theory [J. Phys. Chem. Lett. 2017, 8(19), 4801–4807], simulating dynamics requires efficient implementations of gradients and nonadiabatic couplings. Here, we present an implementation of nuclear gradients and nonadiabatic derivative couplings at the similarity constrained coupled cluster singles and doubles (SCCSD) level of theory, thereby making possible nonadiabatic dynamics simulations using a coupled cluster theory that provides a correct description of conical intersections between excited states. We present a few numerical examples that show good agreement with literature values and discuss some limitations of the method.
Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights
Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).
Scaling of Transition State Vibrational Frequencies and Application of d -Band Theory to the Brønsted–Evans–Polanyi Relationship on Surfaces
Semiempirical energy relations provide a means of estimating thermodynamic properties. Specifically, linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) relationships correlate adsorption energies between adsorbates across surfaces and reaction energies with activation barriers, respectively. Although vibrational scaling relations (VSRs) exist between adsorbates at identical sites, scaling between vibrational frequencies of adsorbed local minima and transition states is lacking. Here, we present density functional theory calculations for AH X (A = C, N, O) diffusions on transition metal surfaces and reveal linear scaling between frequencies of local minima and the transition state between those minima. Using d-band theory and linear muffin tin orbital theory (LMTO), we derive the slopes of these transition state vibrational scaling relations (TSVSRs) and, in so doing, provide a rigorous theory extending the original BEP relations developed for solution chemistry to surface chemistry. Furthermore, with a single reference DFT calculation, we predict the slopes and quantify uncertainty in the predictions.
Singlet-paired coupled cluster theory for open shells
Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. In this, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.
Theory of multiple quantum dot formation in strained-layer heteroepitaxy
We develop a theory for the experimentally observed formation of multiple quantum dots (QDs) in strained-layer heteroepitaxy based on surface morphological stability analysis of a coherently strained epitaxial thin film on a crystalline substrate. Using a fully nonlinear model of surface morphological evolution that accounts for a wetting potential contribution to the epitaxial film's free energy as well as surface diffusional anisotropy, we demonstrate the formation of multiple QD patterns in self-consistent dynamical simulations of the evolution of the epitaxial film surface perturbed from its planar state. The simulation predictions are supported by weakly nonlinear analysis of the epitaxial film surface morphological stability. We find that, in addition to the Stranski-Krastanow instability, long-wavelength perturbations from the planar film surface morphology can trigger a nonlinear instability, resulting in the splitting of a single QD into multiple QDs of smaller sizes, and predict the critical wavelength of the film surface perturbation for the onset of the nonlinear tip-splitting instability. The theory provides a fundamental interpretation for the observations of “QD pairs” or “double QDs” and other multiple QDs reported in experimental studies of epitaxial growth of semiconductor strained layers and sets the stage for precise engineering of tunable-size nanoscale surface features in strained-layer heteroepitaxy by exploiting film surface nonlinear, pattern forming phenomena.
Ideal magnetohydrodynamic theory for localized interchange modes in toroidal anisotropic plasmas
Ideal magnetohydrodynamic theory for localized interchange modes is developed for toroidal plasmas with anisotropic pressure. The work extends the existing theories of Johnson and Hastie [Phys. Fluids 31, 1609 (1988)], etc., to the low n mode case, where n is the toroidal mode number. Also, the plasma compressibility is included, so that the coupling of the parallel motion to perpendicular one, i.e., the so-called apparent mass effect, is investigated in the anisotropic pressure case. Lastly, the singular layer equation is obtained, and the generalized Mercier's criterion is derived.
Giant wormholes in ghost-free bigravity theory
We study Lorentzian wormholes in the ghost-free bigravity theory described by two metrics, g and f. Wormholes can exist if only the null energy condition is violated, which happens naturally in the bigravity theory since the graviton energy-momentum tensors do not apriori fulfill any energy conditions. As a result, the field equations admit solutions describing wormholes whose throat size is typically of the order of the inverse graviton mass. Hence, they are as large as the universe, so that in principle we might all live in a giant wormhole. The wormholes can be of two different types that we call W1 and W2. The W1 wormholes interpolate between the AdS spaces and have Killing horizons shielding the throat. The Fierz-Pauli graviton mass for these solutions becomes imaginary in the AdS zone, hence the gravitons behave as tachyons, but since the Breitenlohner-Freedman bound is fulfilled, there should be no tachyon instability. For the W2 wormholes the g-geometry is globally regular and in the far field zone it becomes the AdS up to subleading terms, its throat can be traversed by timelike geodesics, while the f-geometry has a completely different structure and is not geodesically complete. There is no evidence of tachyons for these solutions, although a detailed stability analysis remains an open issue. It is possible that the solutions may admit a holographic interpretation.
X-ray photoelectron spectra for single-crystal T i 2 O 3 : Experiment and theory
Not Available
Angular momentum conservation law in light-front quantum field theory
We prove the Lorentz invariance of the angular momentum conservation law and the helicity sum rule for relativistic composite systems in the light-front formulation. We explicitly show that j 3 , the z -component of the angular momentum remains unchanged under Lorentz transformations generated by the light-front kinematical boost operators. The invariance of j 3 under Lorentz transformations is a feature unique to the front form. Applying the Lorentz invariance of the angular quantum number in the front form, we obtain a selection rule for the orbital angular momentum which can be used to eliminate certain interaction vertices in QED and QCD. We also generalize the selection rule to any renormalizable theory and show that there exists an upper bound on the change of orbital angular momentum in scattering processes at any fixed order in perturbation theory.
Experimental Limit on Nonlinear State-Dependent Terms in Quantum Theory
Linear time evolution is one of the fundamental postulates of quantum theory. Past theoretical attempts to introduce nonlinearity into quantum evolution have violated causality. However, a recent theory has introduced nonlinear state-dependent terms in quantum field theory, preserving causality [D. E. Kaplan and S. Rajendran, Phys. Rev. D 105, 055002 (2022)]. We report the results of an experiment that searches for such terms. Our approach, inspired by the Everett many-worlds interpretation of quantum theory, correlates a binary macroscopic classical voltage with the outcome of a projective measurement of a quantum bit, prepared in a coherent superposition state. Measurement results are recorded in a bit string, which is used to control a voltage switch. Presence of a nonzero voltage reading in cases of no applied voltage is the experimental signature of a nonlinear state-dependent shift of the electromagnetic field operator. We implement blinded measurement and data analysis with three control bit strings. Control of systematic effects is realized by producing one of the control bit strings with a classical random-bit generator. The other two bit strings are generated by measurements performed on a superconducting qubit in an IBM Quantum processor and on a N 15 nuclear spin in a nitrogen-vacancy center in diamond. Our measurements find no evidence for electromagnetic quantum state-dependent nonlinearity. We set a bound on the parameter that quantifies this nonlinearity | ε γ | < 4.7 × 10 - 11 , at 90% confidence level.
Coherent band excitations in CePd 3 : A comparison of neutron scattering and ab initio theory
In common with many strongly correlated electron systems, intermediate valence compounds are believed to display a crossover from a high-temperature regime of incoherently fluctuating local moments to a low-temperature regime of coherent hybridized bands. In this work, we show that inelastic neutron scattering measurements of the dynamic magnetic susceptibility of CePd 3 provides a benchmark for ab initio calculations based on dynamical mean field theory. The magnetic response is strongly momentum dependent thanks to the formation of coherent f-electron bands at low temperature, with an amplitude that is strongly enhanced by local particle-hole interactions. Finally, the agreement between experiment and theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.
Uncertainty quantification and propagation in nuclear density functional theory
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root nuclear DFT in the theory of nuclear forces, energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in fi nite nuclei. In this study, we review recent eff orts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statistical analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.