Field Theory Calculations Research Articles

Respective Roles of Electron-Phonon and Electron-Electron Interactions in the Transport and Quasiparticle Properties of SrVO_{3}.

The spectral and transport properties of strongly correlated metals, such as SrVO_{3} (SVO), are widely attributed to electron-electron (e-e) interactions, with lattice vibrations (phonons) playing a secondary role. Here, using first-principles electron-phonon (e-ph) and dynamical mean field theory calculations, we show that e-ph interactions play an essential role in SVO: they govern the electron scattering and resistivity in a wide temperature range down to 30K, and induce an experimentally observed kink in the spectral function. In contrast, the e-e interactions control quasiparticle renormalization and low temperature transport, and enhance the e-ph coupling. We clarify the origin of the near T^{2} temperature dependence of the resistivity by analyzing the e-e and e-ph limited transport regimes. Our work disentangles the electronic and lattice degrees of freedom in a prototypical correlated metal, revealing the dominant role of e-ph interactions in SVO.

Charge self-consistent dynamical mean field theory calculations in combination with linear combination of numerical atomic orbitals framework based density functional theory

Charge self-consistent dynamical mean field theory calculations in combination with linear combination of numerical atomic orbitals framework based density functional theory

Localization of the Free Energy in Supergravity.

We derive a general formula for the gravitational free energy of Euclidean supersymmetric solutions to D=4, N=2 gauged supergravity coupled to vector multiplet matter. This allows one to compute the free energy without solving any supergravity equations, just assuming the solutions exist. As well as recovering some known results in the literature with ease, we also present new supergravity results that match with holographically dual field theory computations.

Braided Scalar Quantum Field Theory

AbstractWe formulate scalar field theories in a curved braided ‐algebra formalism and analyse their correlation functions using Batalin–Vilkovisky quantization. We perform detailed calculations in cubic braided scalar field theory up to two‐loop order and three‐point multiplicity. The divergent tadpole contributions are eliminated by a suitable choice of central curvature for the ‐structure, and we confirm the absence of UV/IR mixing. The calculations of higher loop and higher multiplicity correlators in homological perturbation theory are facilitated by the introduction of a novel diagrammatic calculus. We derive an algebraic version of the Schwinger–Dyson equations based on the homological perturbation lemma, and use them to prove the braided Wick theorem.

Nonperturbative phase diagram of two-dimensional N=(2, 2) super-Yang-Mills theory

We consider two-dimensional N=(2,2) Yang-Mills theory with gauge group SU(N) in Euclidean signature compactified on a torus with thermal fermion boundary conditions imposed on one cycle. We perform nonperturbative lattice analyses of this theory for large 12≤N≤20. Although no holographic dual of this theory is yet known, we conduct numerical investigations to check for features similar to the two-dimensional N=(8,8) Yang–Mills theory, which has a well-defined gravity dual. We perform lattice field theory calculations to determine the phase diagram, observing a spatial deconfinement transition similar to the maximally supersymmetric case. However, the transition does not continue to low temperature, implying the absence of a topology-changing transition between black hole geometries in any holographic dual for this four-supercharge theory. Published by the American Physical Society 2024

Fermi Surface Nesting with Heavy Quasiparticles in the Locally Noncentrosymmetric Superconductor CeRh2As2

Abstract The locally noncentrosymmetric heavy fermion superconductor CeRh2As2 has attracted considerable interests due to its rich superconducting phases, accompanied by possible quadrupole density wave and pronounced antiferromagnetic excitations. To understand the underlying physics, here we report measurements from high-resolution angle-resolved photoemission. Our results reveal fine splittings of the conduction bands related to the locally noncentrosymmetric structure, as well as a quasi-two-dimensional Fermi surface (FS) with strong 4f contributions. The FS shows signs of nesting with an in-plane vector q 1 = (π/a, π/a), which is facilitated by the heavy bands near X ¯ arising from the characteristic conduction-f hybridization. The FS nesting provides a natural explanation for the observed antiferromagnetic spin fluctuations at (π/a, π/a), which might be the driving force for its unconventional superconductivity. Our experimental results can be reasonably explained by density functional theory plus dynamical mean field theory calculations, which can capture the strong correlation effects. Our study not only provides spectroscopic signature of the key factors underlying the field-induced superconducting transition, but also uncovers the critical role of FS nesting and lattice Kondo effect in the underlying magnetic fluctuations.

Tomonaga-Luttinger liquid and quantum criticality in spin- antiferromagnetic Heisenberg chain C 14 H 18 CuN 4 O 10 via Wilson ratio.

The ground state of a one-dimensional spin- uniform antiferromagnetic Heisenberg chain (AfHc) is a Tomonaga-Luttinger liquid which is quantum-critical with respect to applied magnetic fields up to a saturation field beyond which it transforms to a fully polarized state. Wilson ratio has been predicted to be a good indicator for demarcating these phases [Phys. Rev. B 96, 220401 (2017)]. From detailed temperature and magnetic field-dependent magnetization, magnetic susceptibility and specific heat measurements in a metalorganic complex and comparisons with field theory and quantum transfer matrix method calculations, the complex was found to be a very good realization of a spin- AfHc. Wilson ratio obtained from experimentally obtained magnetic susceptibility and magnetic contribution of specific heat values was used to map the magnetic phase diagram of the uniform spin- AfHc over large regions of phase space demarcating Tomonaga-Luttinger liquid, saturation field quantum critical, and fully polarized states. Luttinger parameter and spinon velocity were found to match very well with the values predicted from conformal field theory.

Discontinuity in RG flows across dimensions: entanglement, anomaly coefficients and geometry

We study the entanglement entropy associated with a holographic RG flow from AdS7 to AdS4 × ℍ3, where ℍ3 is a 3-dimensional hyperbolic manifold with curvature κ. The dual six-dimensional RG flow is disconnected from Lorentz-invariant flows. In this context we address various notions of central charges and identify a monotonic candidate c-function that captures IR aspects of the flow. The UV behavior of the holographic entanglement entropy and, in particular its universal term, display an interesting dependence on the curvature, κ. We then contrast our holographic results with existing field theory computations in six dimensions and find a series of new corrections in curvature to the universal term in the entanglement entropy.

Expansion by regions meets angular integrals

We study the small-mass asymptotic behavior of so-called angular integrals, appearing in phase-space calculations in perturbative quantum field theory. For this purpose we utilize the strategy of expansion by regions, which is a universal method both for multiloop Feynman integrals and various parametric integrals. To apply the technique to angular integrals, we convert them into suitable parametric integral representations, which are accessible to existing automation tools. We use the code asy.m to reveal regions contributing to the asymptotic expansion of angular integrals. To evaluate the contributions of these regions in an epsilon expansion we apply the method of Mellin-Barnes representation. Our approach is checked against existing results on angular integrals revealing a connection between contributing regions and angular integrals constructed from an algebraic decomposition. We explicitly calculate the previously unknown asymptotics for angular integrals with three and four denominators and formulate a conjecture for the leading asymptotics and the pole part for a general number of denominators and masses.

Relativistic Effects in Ligand Field Theory (I): Optical Properties of d1 Atoms in Oh' Symmetry.

Ligand field theory, which explains the splitting of degenerate nd atomic orbitals due to static electric fields from point-charge ligands, is rederived using Dirac orbitals instead of Schrödinger orbitals, specifically using the nd3/2 and nd5/2 spinors. This formalism is, to some extent, equivalent to incorporating the spin-orbit interaction either in the nd atomic orbitals or in the ligand field orbitals (e.g., the t2g and eg orbitals arising from Oh symmetry). The spin-orbit interaction is of fundamental importance in the description of the magnetic and optical properties of the 4d and 5d transition metal complexes. Algebraic equations for the relativistic energy levels of d1 octahedral complexes as functions of the spin-orbit coupling constant ξnd and the ligand field parameters Dq and Dp are derived. It is demonstrated that these parameters allow a direct link between the ligand field theory and ab initio relativistic calculations, consistent with the emerging ab initio ligand field theory. The spin-orbit coupling constant and ligand field parameters of ReF6 obtained from optical absorption spectra are carefuly in the light of the new theory.

Levamisole Based Co(II) Single-Ion Magnet.

A new Co(II) complex, [Co(NCS)2(L)2] (1) has been synthesized based on levamisole (L) as a new ligand. Single-crystal X-ray diffraction analyses confirm that the Co(II) ion is having a distorted tetrahedral coordination geometry in the complex. Notably strong intramolecular S⋅⋅⋅S and S⋅⋅⋅N interactions has been confirmed by employing Quantum Theory of Atoms in Molecules (QTAIM). These intramolecular interactions occur among the sulfur and nitrogen atoms of the levamisole ligands and also the nitrogen atoms of the thiocyanate. Direct current (dc) magnetic analyses reveal presence of zero field splitting (ZFS) and large magnetic anisotropy on Co(II). Detailed ab initio ligand field theory calculations quantitatively predicted the magnitude of ZFS. Prominent field-induced single-ion magnet (SIM) behavior was observed for 1 from dynamic magnetization measurements. Slow magnetic relaxation follows an Orbach mechanism with the effective energy barrier Ueff=29.6 (7) K and relaxation time τo=1.4 (4)×10-9 s.

Highly efficient regeneration of VOCs-saturated activated carbon by vacuum-thermal treatment

The substantial energy consumption and carbon loss associated with conventional thermal regeneration of activated carbon (AC) pose significant constraints on the advancement of deactivated AC recycling. Here, a vacuum-thermal process was applied to regenerate AC saturated with VOCs. Results showed that desorption efficiency under vacuum conditions (99 % at 200 °C) was significantly higher than that in air and nitrogen (85.2 % and 86.4 %, respectively). The adsorption capacities of different AC samples were maintained at 74.2 %, 97.8 %, 90.9 %, and 96.4 % after seven regeneration cycles, respectively. Pore structure analysis showed that vacuum-thermal regeneration caused less damage to the AC pore structure compared to the air and nitrogen. In addition, micropores were shown to be most conducive to the adsorption of VOCs, while mesopores larger than 4 nm are conducive to desorption. The larger the saturated vapor pressure of the VOCs, the larger the driving force it is subjected to, and the easier it is to desorption. Density field theory (DFT) calculations showed that the higher the binding energy between VOCs and AC surface, the more stable the adsorption system, making it more difficult to regenerate the adsorbent. This work provides insight into the development of an economical and environmentally friendly regeneration route for AC adsorption.

Hybrid analysis of radiative corrections to neutron decay with current algebra and effective field theory

We introduce a useful framework for high-precision studies of the neutron beta decay by merging the current algebra description and the fixed-order effective field theory calculation of the electroweak radiative corrections to the neutron axial form factor. We discuss the advantages of this hybrid method and show that it only requires a minimal amount of lattice QCD inputs to achieve a 10−4 theory accuracy for the Standard Model prediction of the neutron lifetime and the axial-to-vector coupling ratio λ, both important to the search for physics beyond the Standard Model.

Asymptotic behavior of angular integrals in the massless limit

We investigate the small-mass asymptotics of a class of massive d-dimensional angular integrals. These integrals arise in a wide range of perturbative quantum field theory calculations. We derive expressions characterizing their behavior in the vicinity of the massless limit for all cases with up to two denominators. The results established in this work are applicable to phase-space calculations where an integration over virtuality including the massless limit is required. Published by the American Physical Society 2024

Flow-driven translocation of polymer vesicle through a nanochannel

Flow-driven translocation of a polymer vesicle self-assembled from amphiphilic diblock copolymers through a nanochannel is studied using hybrid Lattice-Boltzmann Molecular Dynamics simulations. Three translocation modes are discovered: a single vesicle, small vesicles, and tiny micelles in sequence, respectively, as the width of the nanochannel is decreased, which is confirmed by the self-consistent field theory calculations. Accordingly, spherical vesicles, ellipsoidal vesicles, and worm-like micelles are formed sequentially after crossing the nanochannel. More importantly, we find that the critical flow rate monotonically decreases as the ratio of the polymer vesicle size and the width of the nanochannel decreases until it approaches 1. Our results provide a basis for characterizing the stability of vesicles or sorting vesicles with different sizes and also point to a new idea of regulating spherical vesicles to ellipsoidal vesicles or worm-like micelles.

Ab-initio DFT＋[formula omitted] study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7

Ab-initio density functional theory (DFT)＋U has been used to study the spin-resolved electronic band structure and the partial density of states of the multiferroic XY-antiferromagnetic Ba2CoGe2O7. Using the constrained random-phase approximation (cRPA) method, the value of Hubbard U and Hund’s coupling JH has been determined and plugged into the further dynamical mean field theory (DMFT) calculations. The strong metal-ligand hybridization between Co-3d and O-2p orbitals in the CoO4 tetrahedron has been demonstrated via DFT and DFT＋DMFT calculations. The calculated indirect band gap in the antiferromagnetic state without and with U (=5 eV) correction is found to be 0.67 and 2.71 eV, respectively. The highest calculated ordered magnetic moment of 2.7 μB/Co2+ is close to the reported experimental value. The presented DFT calculations based on the different orbital models brings the underlying strong electronic correlation in the Ba2CoGe2O7.

Symmetry energy and neutron star properties constrained by chiral effective field theory calculations

We investigate the nuclear symmetry energy and neutron star properties using a Bayesian analysis based on constraints from different chiral effective field theory calculations using new energy density functionals that allow for large variations at high densities. Constraints at high densities are included from observations of GW170817 and from NICER. In particular, we show that both NICER analyses lead to very similar posterior results for the symmetry energy and neutron star properties when folded into our equation-of-state framework. Using the posteriors, we provide results for the symmetry energy and the slope parameter, as well as for the proton fraction, the speed of sound, and the central density in neutron stars. Moreover, we explore correlations of neutron star radii with the pressure and the speed of sound in neutron stars. Our 95% credibility ranges for the symmetry energy Sv, the slope parameter L, and the radius of a 1.4M⊙ neutron star, R1.4, are Sv=(30.6–33.9)MeV, L=(43.7–70.0)MeV, and R1.4=(11.6–13.2)km. Our analysis for the proton fraction shows that larger and/or heavier neutron stars are more likely to cool rapidly via the direct Urca process. Within our equation-of-state framework a maximum mass of neutron stars Mmax>2.1M⊙ indicates that the speed of sound needs to exceed the conformal limit. Published by the American Physical Society 2024

The development of computational methods for Feynman diagrams

Over the last 70 years, Feynman diagrams have played an essential role in the development of many theoretical predictions derived from the standard model Lagrangian. In fact, today they have become an essential and seemingly irreplaceable tool in quantum field theory calculations. In this article, we propose to explore the development of computational methods for Feynman diagrams with a special focus on their automation, drawing insights from both theoretical physics and the history of science. From the latter perspective, the article particularly investigates the emergence of computer algebraic programs, such as the pioneering SCHOONSCHIP, REDUCE, and ASHMEDAI, designed to handle the intricate calculations associated with Feynman diagrams. This sheds light on the many challenges faced by physicists when working at higher orders in perturbation theory and reveal, as exemplified by the test of the validity of quantum electrodynamics at the turn of the 1960s and 1970s, the indispensable necessity of computer-assisted procedures. In the second part of the article, a comprehensive overview of the current state of the algorithmic evaluation of Feynman diagrams is presented from a theoretical point of view. It emphasizes the key algorithmic concepts employed in modern perturbative quantum field theory computations and discusses the achievements, ongoing challenges, and potential limitations encountered in the application of the Feynman diagrammatic method. Accordingly, we attribute the enduring significance of Feynman diagrams in contemporary physics to two main factors: the highly algorithmic framework developed by physicists to tackle these diagrams and the successful advancement of algebraic programs used to process the involved calculations associated with them.

Designing novel tunable Mn-based inorganic oxyfluoride pigments

A high tunability of green-blue colors in the manganese-doped oxyfluoride Sr2.5A0.5Mn0.1MO4F (A = Ca, Sr, Ba; M = Al, Ga) and anion-deficient Sr2.5A0.5Mn0.1MO4-αF1-δ (A = Ca, Sr, Ba; M = Al, Ga) is reported, and the chromophores responsible for this intense pigmentation are investigated. The hues exhibited by these materials are quantified via diffuse reflectance UV/Vis spectroscopy and measurement of their direct band gaps via Tauc plot. It is shown that choice of A cation (A = Ca, Sr, Ba) and M cation (M = Al, Ga) for as-synthesized phases Sr2.5A0.5Mn0.1MO4F yield a wide range of green colors (band gap range 2.70–2.96 eV). Treatment of these phases under reducing conditions according to Sr2.5A0.5Mn0.1MO4-αF1-δ (A = Ca, Sr, Ba; M = Al, Ga) induces anion non-stoichiometry, shifting the observed colors to a wide range of blue/blue-purple hues (band gaps from 3.31 to 3.66 eV), showing potential as tunable inorganic blue pigments. Density field theory (DFT) calculations support the preferential occupation of the smaller 8-coordinate Sr(2) site by the substituted Mn2+ cation. X-ray absorption near-edge structure (XANES) data reveal more subtle nuances in the interplay between formal manganese oxidation state, crystallographic site and observed hue. In general, for as synthesized (green) Sr2.5A0.5Mn0.1MO4F (A = Ca, Sr, Ba; M = Al, Ga), the edge position in Mn K-edge XANES is consistent with mixed Mn3+-Mn4+ oxidation state whilst a clear pre-edge structure suggesting that Mn is present on a tetrahedral site. This would suggest that during the reduction step, Mn3+/Mn4+ is reduced to entirely Mn2+ and migrates from the tetrahedral to the Sr(2) lattice site.

Correlation functions in stable first-order relativistic hydrodynamics

First-order relativistic conformal hydrodynamics in a general (hydrodynamic) frame is characterized by a shear viscosity coefficient and two UV-regulator parameters. Within a certain range of these parameters, the equilibrium is stable and propagation is causal. In this work we study the correlation functions of fluctuations in this theory. We first compute hydrodynamic correlation functions in the linear response regime. Then we use the linear response results to explore the analytical structure of response functions beyond the linear response. A method is developed to numerically calculate the branch-cut structure from the well-known Landau equations. We apply our method to the shear channel and find the branch cuts of a certain response function, without computing the response function itself. We then solve the Landau equations analytically and find the threshold singularities of the same response function. Using these results, we achieve the leading singularity in momentum space, by which, we find the long-time tail of the correlation function. The results turn out to be in complete agreement with the loop calculations in effective field theory. Published by the American Physical Society 2024