Towards a Density Functional Theory Exchange-Correlation Functional for f-electron elements and compounds.
Abstract not provided.
Wills, Ann Elisabet↗
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Towards a Density Functional Theory exchange-correlation functional for.
Abstract not provided.
Wills, Ann Elisabet↗
On path-dependence of the QCD correlation functions
Gauge-invariant hadronic and vacuum correlation functions in QCD contain the systems of Wilson lines and loops having complicated geometrical structure. Path-dependence propagates, therefore, into such important properties of the quantum correlators as the renormalization-group behaviour, light-cone peculiarities, evolution, etc. In the present paper, I briefly overview several instructive examples of the manifestations of the structure of paths in the hadronic and vacuum correlation functions with explicit transverse momentum/distance dependence. In particular, the transverse-momentum dependent (TMD) parton densities and the skewed jet quenching parameter in Euclidean and Minkowski space-time are addressed.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
THE CORRELATION FUNCTION OF GALAXY CLUSTERS AND DETECTION OF BARYON ACOUSTIC OSCILLATIONS
We calculate the correlation function of 13,904 galaxy clusters of z {<=} 0.4 selected from the cluster catalog of Wen et al. The correlation function can be fitted with a power-law model {xi}(r) = (r/R{sub 0}){sup -{gamma}} on the scales of 10 h{sup -1} Mpc {<=} r {<=} 50 h{sup -1} Mpc, with a larger correlation length of R{sub 0} = 18.84 {+-} 0.27 h{sup -1} Mpc for clusters with a richness of R {>=} 15 and a smaller length of R{sub 0} = 16.15 {+-} 0.13 h{sup -1} Mpc for clusters with a richness of R {>=} 5. The power-law index of {gamma} = 2.1 is found to be almost the same for all cluster subsamples. A pronounced baryon acoustic oscillations (BAO) peak is detected at r {approx} 110 h{sup -1} Mpc with a significance of {approx}1.9{sigma}. By analyzing the correlation function in the range of 20 h{sup -1} Mpc {<=} r {<=} 200 h{sup -1} Mpc, we find that the constraints on distance parameters are D{sub v} (z{sub m} = 0.276) = 1077 {+-} 55(1{sigma}) Mpc and h = 0.73 {+-} 0.039(1{sigma}), which are consistent with the cosmology derived from Wilkinson Microwave Anisotropy Probe (WMAP) seven-year data. However, the BAO signal from the cluster sample is stronger than expected and leads to a rather low matter density {Omega}{sub m} h{sup 2} = 0.093 {+-} 0.0077(1{sigma}), which deviates from the WMAP7 result by more than 3{sigma}. The correlation function of the GMBCG cluster sample is also calculated and our detection of the BAO feature is confirmed.
79 ASTRONOMY AND ASTROPHYSICS↗
On soft limits of inflationary correlation functions
Soft limits of inflationary correlation functions are both observationally relevant and theoretically robust. Various theorems can be proven about them that are insensitive to detailed model-building assumptions. In this paper, we re-derive several of these theorems in a universal way. Our method makes manifest why soft limits are such an interesting probe of the spectrum of additional light fields during inflation. We illustrate these abstract results with a detailed case study of the soft limits of quasi-single-field inflation.
79 ASTRONOMY AND ASTROPHYSICS↗
Cumulants and correlation functions versus the QCD phase diagram
Here, we discuss the relation of particle number cumulants and correlation functions. It is argued that measuring couplings of the genuine multiparticle correlation functions could provide cleaner information on possible nontrivial dynamics in heavy-ion collisions. We also extract integrated multiproton correlation functions from the presently available experimental data on proton cumulants. We find that the STAR data contain significant four-proton correlations, at least at the lower energies, with indication of changing dynamics in central collisions. We also find that these correlations are rather long ranged in rapidity. Finally, using the Ising model, we demonstrate how the signs of the multiproton correlation functions may be used to exclude certain regions of the phase diagram close to the critical point.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Statistics of baryon correlation functions in lattice QCD
A systematic analysis of the structure of single-baryon correlation functions calculated with lattice QCD is performed, with a particular focus on characterizing the structure of the noise associated with quantum fluctuations. The signal-to-noise problem in these correlation functions is shown, as long suspected, to result from a sign problem. The log-magnitude and complex phase are found to be approximately described by normal and wrapped normal distributions respectively. Properties of circular statistics are used to understand the emergence of a large time noise region where standard energy measurements are unreliable. Power-law tails in the distribution of baryon correlation functions, associated with stable distributions and “Lévy flights,” are found to play a central role in their time evolution. A new method of analyzing correlation functions is considered for which the signal-to-noise ratio of energy measurements is constant, rather than exponentially degrading, with increasing source-sink separation time. This new method includes an additional systematic uncertainty that can be removed by performing an extrapolation, and the signal-to-noise problem reemerges in the statistics of this extrapolation. It is demonstrated that this new method allows accurate results for the nucleon mass to be extracted from the large-time noise region inaccessible to standard methods. The observations presented here are expected to apply to quantum Monte Carlo calculations more generally. Similar methods to those introduced here may lead to practical improvements in analysis of noisier systems.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Multiple soft limits of cosmological correlation functions
We derive novel identities satisfied by inflationary correlation functions in the limit where two external momenta are taken to be small. We derive these statements in two ways: using background-wave arguments and as Ward identities following from the fixed-time path integral. Interestingly, these identities allow us to constrain some of the O(q{sup 2}) components of the soft limit, in contrast to their single-soft analogues. We provide several nontrivial checks of our identities both in the context of resonant non-Gaussianities and in small sound speed models. Additionally, we extend the relation at lowest order in external momenta to arbitrarily many soft legs, and comment on the many-soft extension at higher orders in the soft momentum. Finally, we consider how higher soft limits lead to identities satisfied by correlation functions in large-scale structure.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
The double-soft limit in cosmological correlation functions and graviton exchange effects
The graviton exchange effect on cosmological correlation functions is examined by employing the double-soft limit technique. A new relation among correlation functions that contain the effects due to graviton exchange diagrams in addition to those due to scalar-exchange and scalar-contact-interaction, is derived by using the background field method and independently by the method of Ward identities associated with dilatation symmetry. We compare these three terms, putting small values for the slow-roll parameters and (1− n {sub s} ) ≈ 0.042, where n {sub s} is the scalar spectral index. It is argued that the graviton exchange effects are more dominant than the other two and could be observed in the trispectrum in the double-soft limit. Our observation strengthens the previous work by Seery, Sloth and Vernizzi, in which it has been argued that the graviton exchange dominates in the counter-collinear limit for single field slow-roll inflation.
79 ASTRONOMY AND ASTROPHYSICS↗
A perturbative approach to the redshift space correlation function: beyond the Standard Model
We extend our previous redshift space power spectrum code to the redshift space correlation function. Here we focus on the Gaussian Streaming Model (GSM). Again, the code accommodates a wide range of modified gravity and dark energy models. For the non-linear real space correlation function used in the GSM we use the Fourier transform of the RegPT 1-loop matter power spectrum. We compare predictions of the GSM for a Vainshtein screened and Chameleon screened model as well as GR. These predictions are compared to the Fourier transform of the Taruya, Nishimichi and Saito (TNS) redshift space power spectrum model which is fit to N-body data. We find very good agreement between the Fourier transform of the TNS model and the GSM predictions, with ≤ 6% deviations in the first two correlation function multipoles for all models for redshift space separations in 50Mpc h ≤ s ≤ 180Mpc/ h . Excellent agreement is found in the differences between the modified gravity and GR multipole predictions for both approaches to the redshift space correlation function, highlighting their matched ability in picking up deviations from GR. We elucidate the timeliness of such non-standard templates at the dawn of stage-IV surveys and discuss necessary preparations and extensions needed for upcoming high quality data.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Peculiarities of the correlation functions, X-ray and neutron scattering in BaTiO{sub 3}
Based on molecular-dynamics (MD) simulations, we have calculated the static and dynamic correlation functions in a BaTiO{sub 3} crystal. The static correlation functions have been used to study the peculiarities of diffuse scattering in barium titanate showing the experimentally observed anomalous planes. Based on time-dependent pair correlation functions, we have calculated the phonon spectra of BaTiO{sub 3} and studied the central peak of inelastic scattering. The phonon frequencies calculated by the MD method agree well with those obtained previously in the quasi-harmonic approximation. We show that the central peak of inelastic scattering is associated mainly with the soft optic mode and has the same symmetry. The large anisotropy in the displacements of atoms in the soft mode allows the presence of peculiarities in both X-ray scattering and EXAFS spectroscopy to be explained. The characteristic shape of the EXAFS spectra is shown to be explained by the quasi-one-dimensional motion of the oxygen ions in the cubic lattice of BaTiO{sub 3}. Our calculation of triple correlation functions shows that the titanium atom in the described model oscillates around the cubic cell center. Explaining the experimental data that have caused disagreement about the nature of the phase transition in BaTiO{sub 3} using the developed model gives grounds to treat the phase transition in barium titanate as a displacive one.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Development of Colle-Salvetti type electron-nucleus correlation functional for MC-DFT
A Colle-Salvetti type electron-nucleus correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum nuclear effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structure of hydrogen-containing molecules. We also show other practical calculations with our new electron-deuteron and electron-triton correlation functionals. Since this functional is derived without any unphysical assumption, the strategy taken in this development will be a promising recipe to make new functionals for the potentials of other particles’ interactions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
The effect of high column density systems on the measurement of the Lyman-α forest correlation function
We present a study of the effect of High Column Density (HCD) systems on the Lyα forest correlation function on large scales. We study the effect both numerically, by inserting HCD systems on mock spectra for a specific model, and analytically, in the context of two-point correlations and linear theory. We show that the presence of HCDs substantially contributes to the noise of the correlation function measurement, and systematically alters the measured redshift-space correlation function of the Lyα forest, increasing the value of the density bias factor and decreasing the redshift distortion parameter β{sub α} of the Lyα forest. We provide simple formulae for corrections on these derived parameters, as a function of the mean effective optical depth and bias factor of the host halos of the HCDs, and discuss the conditions under which these expressions should be valid. In practice, precise corrections to the measured parameters of the Lyα forest correlation for the HCD effects are more complex than the simple analytical approximations we present, owing to non-linear effects of the damped wings of the HCD systems and the presence of three-point terms. However, we conclude that an accurate correction for these HCD effects can be obtained numerically and calibrated with observations of the HCD-Lyα cross-correlation. We also discuss an analogous formalism to treat and correct for the contaminating effect of metal lines overlapping the Lyα forest spectra.
79 ASTRONOMY AND ASTROPHYSICS↗
Optimization of a hybrid exchange-correlation functional for silicon carbides
A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab-initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 -1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.
Defects↗
Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional
Here, we assess the performance of seven exchange–correlation functionals (some with and some without a Hubbard U correction) for their ability (i) to predict band gaps of silicon, diamond, and Li-ion battery cathode materials, (ii) to localize hole polarons and predict delithiation energies in Li-ion battery cathode materials, and (iii) to predict transition levels of charge carriers of doped silicon and diamond. Both local and hybrid exchange–correlation functionals were tested. The local functionals tend to underestimate band gaps and delocalize polarons. The hybrid functionals very often give a good description of both properties, but they may not be practical for calculations involving large unit cells, large ensembles, or dynamics, and therefore a local functional with a Hubbard U correction is often used (giving the method called DFT+U), where the value of a parameter U is adjusted according to the system and the property being investigated. Keeping in mind the importance of computational cost and the undesirability of having to adjust an empirical parameter for each system or property of interest, we recently developed a local functional, namely HLE17, to try to accurately predict band gaps and excitation energies, and we validated it using mostly main-group solids and molecules. Here we test the performance of HLE17 for its ability to predict band gaps and localize polarons in other solid-state materials, and we compare its performance to that of popular local functionals (PBE, PBEsol, and TPSS), a range-separated hybrid functional with screened exchange (HSE06), and DFT+U. We find that HLE17 predicts more accurate band gaps than other local functionals and can localize holes as polarons, which other local functionals usually fail to do, and for a number of cases it is comparable in performance quality to Hubbard-corrected functionals without the need for system-specific parametrization and to hybrid functionals without the high cost. Because HLE17 does not predict accurate lattice constants, we use the single-point method of quantum chemistry, where the geometry is optimized with one functional and the band gap is calculated with HLE17, or we perform calculations with the lattice constants obtained by TPSS and both the fractional intracell coordinates and the electronic structure obtained by HLE17 (a new method denoted HLE17\\TPSS). In particular, we performed calculations by HLE17//TPSS, HLE17//HSE06, HLE17//DFT+U, and HLE17\\TPSS, and these methods usually agree well with each other and give values similar to experiment.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Correlation functions on the Half-BPS Wilson loop: perturbation and hexagonalization
We compute correlation functions of protected primaries on the 1/2-BPS Wilson loop in N=4 super Yang-Mills theory at weak coupling. We first perform direct perturbative computation at one loop in the planar limit and present explicit formulae for general two-, three- and four-point functions. The results for two- and three-point functions as well as four-point functions in special kinematics are in perfect agreement with the localization computation performed in arXiv:1802.05201 . We then analyze the results in view of the integrability-based approach called “hexagonalization”, which was introduced previously to study the correlation functions in the absence of the Wilson loop. In this approach, one decomposes the correlator into fundamental building blocks called “hexagons”, and glues them back together by summing over the intermediate states. Through the comparison, we conjecture that the correlation functions on the Wilson loop can be computed by contracting hexagons with boundary states, where each boundary state represents a segment of the Wilson loop. As a byproduct, we make predictions for the large-charge asymptotics of the structure constants on the Wilson loop. Along the way, we refine the conjecture for the integrability-based approach to the general non-BPS structure constants on the Wilson loop, proposed originally in arXiv:1706.02989 .
1/N Expansion↗
Multiparticle integral and differential correlation functions
This paper formalizes the use of integral and differential cumulants for measurements of multiparticle event-by-event transverse momentum fluctuations, rapidity fluctuations, as well as net-charge fluctuations. This enables the introduction of multiparticle balance functions, defined based on differential correlation functions (factorial cumulants), that suppress two- and three-prong resonance decays effects and enable measurements of underlying long-range correlations obeying quantum number conservation constraints. These multiparticle balance functions satisfy simple sum rules determined by quantum number conservation. It is additionally shown that these multiparticle balance functions arise as an intrinsic component of high-order net-charge cumulants. This implies that the magnitude of these cumulants, measured in a specific experimental acceptance, is strictly constrained by charge conservation and primarily determined by the rapidity and momentum width of these balance functions. The paper also presents techniques to reduce the computation time of differential correlation functions up to order n = 10 based on the methods of moments. Published by the American Physical Society 2024
Physics↗
First-order exchange and self-energy corrections to static density correlation function of a spin-polarized two-dimensional quantum electron fluid
Static density-density correlation function has been calculated for a spin-polarized two-dimensional quantum electron fluid by including the first-order exchange and self-energy corrections to the random-phase approximation (RPA). This is achieved by determining these corrections to the RPA linear density-density response function, obtained by solving the equation of motion for the single-particle Green’s function. Resulting infinite hierarchy of equations (involving higher-order Green’s functions) is truncated by factorizing the two-particle Green’s function as a product of the single-particle Green’s function and one-particle distribution function. Numerical results of correlation function are compared directly against the quantum Monte Carlo simulation data due to Tanatar and Ceperley for different coupling parameter (r{sub s}) values. We find almost exact agreement for r{sub s}=1, with a noticeable improvement over the RPA. Its quality, however, deteriorates with increasing r{sub s}, but correction to RPA is quite significant.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗