Order Perturbation Research Articles

Angular distributions of Drell-Yan leptons in the TMD factorization approach

We present a comprehensive study of the angular structure functions for Drell-Yan leptons in Z/γ-boson production within the framework of the transverse momentum dependent (TMD) factorization theorem, including kinematic power corrections (KPCs). We find good agreement with the data in the applicability region of the TMD factorization theorem. The inclusion of KPCs allows us to describe all angular coefficients in a frame-independent manner using only the leading-twist TMD distributions: the unpolarized and the Boer-Mulders functions. The value of the Boer-Mulders function is determined using the ATLAS measurement of the A2 angular coefficient. The analysis is performed at N4LL perturbative order. Additionally, we discuss the technical implementation and impact of KPCs on the phenomenology of TMD distributions.

Self-contacting Cys, Ser, and Thr residues in high-resolution protein crystal structures: Tertiary constraints or hydrogen bonds?

Functional groups in the side-chains of at least 10 amino acids are mainly involved in tertiary interactions. However, structural and functional significance of intra-residue interactions has not been fully recognized. In this study, we have analyzed ~5800 non-redundant high-resolution protein structures and identified 1166 self-contacts between the side-chain S-H/O-H and backbone C=O groups in Cys, Ser, and Thr residues that satisfied the geometric criteria to form hydrogen bonds. Quantum chemical calculations using model compounds were used to evaluate single point energy for 45 representative examples from different allowed regions of Ramachandran map. Relative energy profiles obtained by varying the side-chain dihedral angle χ1 revealed that the energy difference between the crystal structure and the minimum energy conformations is between 0 and 3 kcal/mol. Natural bond orbital analysis (NBO) of self-contacting Cys residues revealed no charge transfer between Cys side-chain S-H and the backbone C=O groups. However, side-chain hydroxyl and the backbone C=O groups of 90%-95% of all self-contacting Ser and Thr residues are involved in charge transfer and the second order perturbation energy of majority of them is above 1 kcal/mol. Interaction energies calculated for model compounds along with NBO and NCIPLOT analyses demonstrate that the self-contacts observed in Ser and Thr residues can be described as hydrogen bonds. These interactions may provide stability to the loop/coil conformations. Self-contacting Cys residues are buried and the self-contacts appear to be mostly due to tertiary constraints. Dispersion between the self-contacting groups is one way to explain the close approach in Cys residues. Mutation studies will further validate and reveal the structural and functional significance of these self-contacting residues.

Probing the Dark Universe with Gravitational Waves

Gravitational waves (GWs) are expected to interact with dark energy and dark matter, affecting their propagation on cosmological scales. To model this interaction, we derive a gauge-invariant effective equation and action valid for all GW polarizations. This is achieved by encoding the effects of GW interactions at different orders of perturbation into a polarization-, frequency-, and time-dependent effective speed. The invariance of perturbations under time-dependent conformal transformations and the gauge invariance of GWs allow us to derive the unitary gauge effective action in any conformally related frame, thereby clarifying the relationship between the Einstein and Jordan frames. Tests of the polarization and frequency dependencies in the propagation time and luminosity distance of different GW polarizations allow us to probe the dark Universe, which acts as an effective medium, modeled by the GW effective speed.

Determination of lower order perturbations of a polyharmonic operator in two dimensions

Determination of lower order perturbations of a polyharmonic operator in two dimensions

Symmetry reduction, gauge reduction, backreaction, and consistent higher order perturbation theory

Symmetry reduction, gauge reduction, backreaction, and consistent higher order perturbation theory

Coupled Perturbed Approach to Dual Basis Sets for Molecules and Solids. II: Energy and Band Corrections for Periodic Systems.

When trying to reach convergence of quantum chemical calculations toward the complete basis set limit, crystalline solids generally prove to be more challenging than molecules. This is due both to the closer packing of atoms─hence, to linear dependencies─and to the problematic behavior of Ewald techniques used for dealing with the infinite character of Coulomb sums. Thus, a dual basis set approach is even more desirable for periodic systems than for molecules. In such an approach, the self-consistent procedure is implemented in a small basis set, and the effect of the enlargement of the basis set is estimated a posteriori. In this paper, we extend to crystalline solids our previous coupled perturbed dual basis set approach [J. Chem. Theory Comput. 2020, 16, 1, 340-353] in which the basis set enlargement is treated as a perturbation. Among the notable features of this approach are (i) the possibility of obtaining not only a correction to the energy but also to energy bands and electron density; (ii) the absence of a diagonalization step for the full Fock matrix in the large basis set; and (iii) the possibility of extrapolating low order perturbation energy corrections to infinite order. We also present here the first periodic implementation of the dual basis set method of Liang and Head-Gordon [J. Phys. Chem. A 2004, 108, 3206-3210]. The effectiveness of both approaches is, then, compared on a small, but representative, set of solids.

Gas phase proton affinities of proline-containing peptides. 1: ProGly, ProAla, ProVal, ProLeu, ProIle, and ProPro

The gas-phase proton affinities (PA) for a series of proline-containing dipeptides have been measured in an ESI triple quadrupole instrument using the extended kinetic method. Proton affinities for ProGly (1), ProAla (2), ProVal (3), ProLeu (4), ProIle (5), and ProPro (6) were determined to be 969.6 ± 7.8, 990.4 ± 7.7, 987.6 ± 7.9, 982.8 ± 8.0, 988.8 ± 10.1, and 996.5 ± 12.2 kJ/mol, respectively. Predictions for the proton affinities for 1–6 were also obtained through isodesmic calculations at the B3LYP/6-311++G(d,p)//B3LYP/6-31+G(d) level of theory. The predicted proton affinities for 1 and 6 of 966.9 and 991.0 kJ/mol are in agreement with the experimental values. However, the predicted proton affinities for 2–5 of 973.5, 975.9, 975.7, and 975.9 are between 8 and 15 kJ/mol lower than the experimental values. Additional calculations with a larger basis set (B3LYP/6-311++G(2df,2p), inclusion of dispersion (B3LYP-D3/6-311++G(d,p)), switching to second order perturbation theory (MP2/6-31++G(d,p) and MP2/6-311++G(2df,2p), or switching density functional (M06-2x/6-311++G(d,p) and M06-2x/6-311++G(2df,2p) show only modest changes in derived thermochemistry lending support to the original calculations. We recommend using the experimental proton affinities for ProGly and ProPro and using the calculated values for ProAla, ProVal, ProLeu, and ProIle with the experimental proton affinities as upper limits.

Uncertainty quantification of 3D acoustic shape sensitivities with generalized [formula omitted]-order perturbation boundary element methods

This paper presents a novel perburbation-based method for uncertainty quantification of acoustic fields and their shape sensitivities. In this work, the frequencies of impinging acoustic waves are regarded as random variables. Taylor’s series expansions of acoustic boundary integral equations are derived to obtain nth-order derivatives of acoustic state functions with respect to frequencies. Acoustic shape sensitivity is obtained by directly differentiating acoustic boundary integral equation with respect to shape design variables, and then the nth-order derivatives of shape sensitivity with respect to random frequencies are formulated with Taylor’s series expansions. Based on the nth-order perturbation theory, the statistical characteristics of acoustic state functions and their shape sensitivities can be evaluated. Numerical examples are presented to demonstrate the validity and effectiveness of the proposed algorithm.

High precision accelerator for our hybrid model of the redshift space power spectrum

ABSTRACT Upcoming Large Scale Structure surveys aim to achieve an unprecedented level of precision in measuring galaxy clustering. However, accurately modelling these statistics may require theoretical templates that go beyond two-loop order perturbation theory, especially for achieving precision at smaller scales. In our previous work, we introduced a hybrid model for the redshift space power spectrum of galaxies. This model combines two-loop order templates with N-body simulations to capture the influence of scale-independent parameters on the galaxy power spectrum. However, the impact of scale-dependent parameters was addressed by pre-computing a set of input statistics derived from computationally expensive N-body simulations. As a result, exploring the scale-dependent parameter space was not feasible in this approach. To address this challenge, we present an accelerated methodology that utilizes Gaussian Processes, a machine-learning technique, to emulate these input statistics. Our emulators exhibit remarkable accuracy, achieving reliable results with just 13 N-body simulations for training. Our emulators can reproduce the set of statistics we are interested in with less than 0.1 per cent error in the parameter space within $5\sigma$ of the Planck Lambda cold dark matter predictions, specifically for scales around $k \gt 0.1$ h Mpc$^{-1}$. Following the training of our emulators, we can predict all inputs for our hybrid model in approximately 0.2 s at a specified redshift. Given that performing 13 N-body simulations is a manageable task, our present methodology enables us to construct efficient and highly accurate models of the galaxy power spectra within a manageable time frame.

Light scalar quarkonia from Laplace sum rule at NLO

We review our results on light scalar quarkonia (q¯q and four-quark states) from (inverse) QCD Laplace sum rules (LSR) and their ratios R within stability criteria and including higher order perturbative (PT) corrections up to the (estimated) O(αs5). As the Operator Product Expansion (OPE) usually converges for D⩽6−8, we evaluated the QCD spectral functions at Lowest Order (LO) of PT QCD and up to the D=6 dimension vaccum condensates. We request that the optimal results obey the constraint: Pole (Resonance) contribution to the spectral integral is larger than the QCD continuum one which excludes an on-shell mass around (500−600)MeV obtained for values of the QCD continuum threshold tc⩽(1∼1.5)GeV2. Our results for the different assignments of the scalar mesons are compiled in Tables 1 to 3.

Growth of cosmic perturbations in the modified [formula omitted] gravity

We explore the generalized f(R,T) modified theory of gravity, where the gravitational Lagrangian is a function of Ricci scalar R and the trace of the energy–momentum tensor T. We derive modified field equations to the linear order of perturbations in the context of f(R,T) model. We then investigate the growth of perturbations in the context of f(R,T) modified gravity. Primary numerical investigations based on matter power spectra diagrams indicate a structure growth suppression in f(R,T) gravity, which exhibits consistency with local measurements. Also, we notice that matter-geometry interaction in f(R,T) model would results in the specific feature named as “matter acoustic oscillations” appeared in matter power spectra diagrams. Moreover, we put constraints on the cosmological parameters of f(R,T) model, utilizing current observations, chiefly cosmic microwave background (CMB), weak lensing, supernovae, baryon acoustic oscillations, and redshift-space distortions data. Numerical results based on MCMC calculations imply that f(R,T) is a qualified theory of modified gravity in reconciling Planck CMB data with local probes of large scale structures, by reporting lower values for the structure growth parameter σ8 compared to the standard model of cosmology.

Evolution of creases on the event horizon of a black hole merger

A generic black hole merger occurs through a restructuring of creases (sharp edges) on the event horizon. This process is studied for a black hole merger in the limit of infinite mass ratio, for which constructing the event horizon reduces to finding a null hypersurface that asymptotes to a Rindler horizon in the Kerr spacetime. Geometrical properties of the creases on this horizon are determined and the results are compared with the predictions of an exact local description of the event horizon in a generic merger. The crease set is shown to have finite area. A recently proposed expression for the gravitational entropy of a crease is shown to diverge at the instant of merger. Caustics on (and off) the event horizon are determined by exploiting the correspondence with the problem of gravitational lensing by a Kerr black hole. Caustics form an “astroid tube” in spacetime, two edges of which lie on the event horizon of the merger. Perturbative expressions for the location of this tube are presented, extending previous work to much higher perturbative order. Published by the American Physical Society 2024

Energy change and Landauer’s principle in the interaction between qubit and quantum field theory

We give a general description of the system evolution under the interaction between qubit and quantum field theory up to the second order perturbation, which is also referred to as the simplified model of light-matter interaction. The results are classified into rotating and counter-rotating wave terms, the former corresponding to stimulated absorption and emission, and the latter to Unruh and anti-Unruh effects. We obtain not only the reduced density matrix of the qubit, but also the backreaction obtained by quantum field theory as the environment. The result shows that the energy variation of the quantum field theory is related to trajectory and the initial state of the qubit, the expectation values of the linear and quadratic field operators, and the temporal order product operator. When the qubit is in accelerated motion, the conventional Unruh effect causes the vacuum state to possess a “temperature”, which raises some doubts about the validity of Landauer’s principle. We prove that Landauer’s principle still holds for any state of motion.

Information theoretic measures for Lifshitz system

In this work, we have studied various mixed state information theoretic quantities for an excited state of Lifshitz spacetime in 3 + 1-dimensions. This geometry is the gravity dual to a class of 2 + 1-dimensional quantum field theories having Lifshitz symmetry. We have holographically calculated mutual information, entanglement wedge cross section, entanglement negativity and mutual complexity for strip like subsystems at the boundary. For this we have used the results of holographic entanglement entropy and complexity present in the literature. We first calculate all of these mentioned quantities for the pure state of Lifshitz spacetime. Then we have moved on to calculate all these quantities for excited state of the Lifshitz spacetime. The gravity dual of excited state of Lifshitz systems in field theory can be obtained by applying constant perturbations along the boundary direction. Further, we would like to mention that for the simplicity of calculation we are only considering results up to the first order in perturbation. The change in the obtained holographic information theoretic quantities are then related to entanglement entropy, entanglement pressure, entanglement chemical potential and charge using the stress tensor complex. These relations are analogous to the first law of entanglement thermodynamics given earlier in the literature. All the calculations are carried out for both values of dynamical scaling exponent (z) present in the Lifshitz field theory.

The renormalization group for large-scale structure: origin of galaxy stochasticity

The renormalization group equations for large-scale structure (RG-LSS) describe how the bias and stochastic (noise) parameters — both of matter and biased tracers such as galaxies — evolve as a function of the cutoff Λ of the effective field theory. In previous work, we derived the RG-LSS equations for the bias parameters using the Wilson-Polchinski framework. Here, we extend these results to include stochastic contributions, corresponding to terms in the effective action that are higher order in the current J. We derive the general local interaction terms that describe stochasticity at all orders in perturbations,and a closed set of nonlinear RG equations for their coefficients. These imply thata single nonlinear bias term generates all stochastic moments through RG evolution. Further, theevolution is controlled by a different, lower scale than the nonlinear scale. This has implications for the optimal choice of the renormalization scale when comparing the theory with data to obtain cosmological constraints.

Analysis of an iterative reconstruction method in comparison of the standard reconstruction method

ABSTRACT We present a detailed analysis of a new iterative density reconstruction algorithm. This algorithm uses a decreasing smoothing scale to better reconstruct the density field in Lagrangian space. We implement this algorithm to run on the quijote simulations, and extend it to (a) include a smoothing kernel that smoothly goes from anisotropic to isotropic, and (b) a variant that does not correct for redshift space distortions. We compare the performance of this algorithm with the standard reconstruction method. Our examinations of the methods include cross-correlation of the reconstructed density field with the linear density field, reconstructed two-point functions, and BAO parameter fitting. We also examine the impact of various parameters, such as smoothing scale, anisotropic smoothing, tracer type/bias, and the inclusion of second order perturbation theory. We find that the two reconstruction algorithms are comparable in most of the areas we examine. In particular, both algorithms give consistent fittings of BAO parameters. The fits are robust over a range of smoothing scales. We find the iterative algorithm is significantly better at removing redshift space distortions. The new algorithm will be a promising method to be employed in the ongoing and future large-scale structure surveys.

Vibrational spectroscopic interpretation, solvent effect and molecular docking studies of TAAR1 partial agonist RO5263397

Density functional theory studies of TAAR1 (trace amine associated receptor 1) partial agonist RO5263397 carried out with precise and detailed spectroscopic investigation as well as validated experimentally. FT-IR, confocal Raman and UV–visible spectroscopic techniques were used to characterize the compound and corresponding theoretical calculations were carried out using DFT/B3LYP method with 6-311++G (d,p) basis set. Estimated and observed vibrational wavenumbers of the compound were assigned. UV–visible spectrum and FMOs (frontier molecular orbital) analysis reveals that the polarity affects the molecular reactivity and stability of the compound. Donor – acceptor interaction and second order perturbation energy have been explained using natural bond orbital analysis clarify the presence hydrogen bonds in the system. ELF and LOL studies visualises the localized and delocalized electrons in the title compound. RDG analysis evidences the various interactions present in the monomer and dimer of RO5263397. The structural importance of the compound were clearly examined using NMR spectral analysis. The existence of hydrogen bonding is validated by reactive site findings from Mulliken atomic charge distribution and molecule electrostatic potential surface studies. Information about distinct drug-receptor interactions obtained from molecular docking investigation offers the path of further study of molecular activity in various drug-receptor mechanism.

SBFEM with perturbation method for solving the Reynolds equation

AbstractRotordynamic simulations with nonlinear hydrodynamic bearing forces require a solution of the Reynolds equation at every time step. As a computationally efficient alternative to the standard numerical methods, a semi‐analytical solution based on the scaled boundary finite element method (SBFEM) was developed recently. Through a discretization of the hydrodynamic pressure (dependent variable) along the circumferential but not the axial coordinate, the partial differential equation is transformed into a system of ordinary differential equations. This system of differential equations is referred to as SBFEM equation and can be solved exactly if the influence of shaft tilting is neglected. In common numerical models, this influence can be taken into account without difficulties, but as far as this semi‐analytical approach is concerned, shaft tilting complicates the equations substantially. Therefore, previous studies on the SBFEM solution of the Reynolds equation were conducted without consideration of this effect. The formulation presented in the work at hand no longer requires this simplification. The terms representing the influence of shaft tilting in the SBFEM equation are handled by the perturbation method. The pressure field is expressed by a series expansion, where the solution of order correlates to the power of a perturbation parameter chosen proportional to the tilting angle. The differential equation governing the solution contains lower‐order solutions on its right‐hand side, implying a recursive computation of the series from lowest to highest order. A universal expression for the general solution is formulated, where only the coefficients and the maximum power of the axial coordinate differ for every . This allows the implementation of a general algorithm with no inherent limitation regarding the maximum order of perturbation. For verification, the pressure fields computed by the proposed method are compared to a numerical reference solution, showing that the series converges to the correct result for the investigated set of parameters.

Dimuons from neutrino-nucleus collisions in the semi-inclusive DIS approach

We present a next-to-leading order perturbative QCD calculation of dimuon production in neutrino-nucleus collisions. This process is typically calculated by assuming it to be proportional to inclusive charm production, which requires an effective acceptance correction to take the experimental cuts on the decay-muon kinematics into account. Here, we instead compute the dimuon production cross section directly as a convolution of semi-inclusive deep inelastic scattering to produce charmed hadrons, and a decay function fitted to e+e− data to produce a muon from the charmed hadrons. The presented approach is in a good agreement with available experimental data and will serve as a starting point for higher-order QCD calculations without an external acceptance correction. The uncertainties arising from the decay function and scale dependence are sizeably smaller than those from the nuclear parton distribution functions. We also calculate the effective acceptances within our approach and compare them to those usually used in global fits of parton distribution functions, finding differences of the order of 10 %, depending on the kinematics, perturbative order, and applied parton distributions.

Analytical Inverse QCD Coupling Constant Approach and Its Result for αs

We propose a model for the QCD running coupling constant based on the analytical inverse QCD coupling constant concept with an additional regularization in the low momentum region. Analyticity in the q2-complex plane, where q is the four-momentum transfer, is imposed by methods of the Analytic Perturbation Theory. The model incorporates a peculiar low-momentum behavior for αs(q2) as a divergence at q2=0 to retrieve color confinement, without spoiling its correct high-momentum behavior. This was achieved by means of a two-parameter regularization function, for which we considered three possible analytic expressions. In fact, within the framework of the Analytic Perturbation Theory, αs(q2) assumes a finite value for q2=0, at all perturbative orders (infrared stability), hence the infrared divergence cannot be implemented. For this reason, we found it more straightforward to work with its reciprocal, namely, εs(q2)=1/αs(q2), imposing its vanishing at the origin of the q2-complex plane via the multiplication of the aforementioned regularizing functions and the spectral density. Once the two free parameters of the regularization functions were settled by fitting to the experimental values of αs(q2) at the momenta where these data were available and reliable, the model could reproduce the QCD running coupling constant at any other momentum transferred.