Order In Gradient Expansion Research Articles

A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements

Abstract We present a machine-learned (ML) model of kinetic energy for orbital-free density functional theory (OF-DFT) suitable for bulk light weight metals and compounds made of group III–V elements. The functional is machine-learned with Gaussian process regression (GPR) from data computed with Kohn-Sham DFT with plane wave bases and local pseudopotentials. The dataset includes multiple phases of unary, binary, and ternary compounds containing Li, Al, Mg, Si, As, Ga, Sb, Na, Sn, P, and In. A total of 433 materials were used for training, and 18 strained structures were used for each material. Averaged (over the unit cell) kinetic energy density is fitted as a function of averaged terms of the 4th order gradient expansion and the product of the density and effective potential. The kinetic energy predicted by the model allows reproducing energy-volume curves around equilibrium geometry with good accuracy. We show that the GPR model beats linear and polynomial regressions. We also find that unary compounds sample a wider region of the descriptor space than binary and ternary compounds, and it is therefore important to include them in the training set; a GPR model trained on a small number of unary compounds is able to extrapolate relatively well to binary and ternary compounds but not vice versa.

Machine learning of kinetic energy densities with target and feature smoothing: Better results with fewer training data.

Machine learning (ML) of kinetic energy functionals (KEFs), in particular kinetic energy density (KED) functionals, is a promising way to construct KEFs for orbital-free density functional theory (DFT). Neural networks and kernel methods including Gaussian process regression (GPR) have been used to learn Kohn-Sham (KS) KED from density-based descriptors derived from KS DFT calculations. The descriptors are typically expressed as functions of different powers and derivatives of the electron density. This can generate large and extremely unevenly distributed datasets, which complicates effective application of ML techniques. Very uneven data distributions require many training datapoints, can cause overfitting, and can ultimately lower the quality of an ML KED model. We show that one can produce more accurate ML models from fewer data by working with smoothed density-dependent variables and KED. Smoothing palliates the issue of very uneven data distributions and associated difficulties of sampling while retaining enough spatial structure necessary for working within the paradigm of KEDF. We use GPR as a function of smoothed terms of the fourth order gradient expansion and KS effective potential and obtain accurate and stable (with respect to different random choices of training points) kinetic energy models for Al, Mg, and Si simultaneously from as few as 2000 samples (about 0.3% of the total KS DFT data). In particular, accuracies on the order of 1% in a measure of the quality of energy-volume dependence B'=EV0-ΔV-2EV0+E(V0+ΔV)ΔV/V02 (where V0 is the equilibrium volume and ΔV is a deviation from it) are obtained simultaneously for all three materials.

An update on adiabatic modes in cosmology and δN formalism

In this paper, we generalize the Weinberg's procedure to determine the comoving curvature perturbation ℛ to non-attractor inflationary regimes. We show that both modes of ℛ are related to a symmetry of the perturbative equations in the Newtonian gauge. As a byproduct, we clarify that adiabaticity does not generally imply constancy of ℛ, not even in the k ⟶ 0 limit. We then show that there exist non-equivalent definitions of δN that would reproduce ℛ or the uniform density curvature perturbation ζ at linear order. We have then shown that the perturbative δN definition in terms of difference between the number of e-foldings of different gauges, can be extended non-perturbatively at leading order in gradient expansion. Nevertheless, the computer friendly definition in terms of the difference of e-foldings obtained from the evolution of a local FRW Universe, respectively with perturbed and un-perturbed initial conditions, might only give information about the linear order curvature perturbations, contrary to what is stated in the literature.

Quantum kinetic theory with vector and axial gauge fields

In this paper we introduce the axial gauge field to the framework of the quantum kinetic theory with vector gauge field in the massless limit. Treating axial-gauge field on an equal footing with the vector-gauge field, we construct a consistent solution to the kinetic equations up to the first order in gradient expansion or equivalently the semi-classical expansion. The intuitive extension of quantum kinetic theory presented in this work provides a natural generalization, and turns out to give rise to the covariant anomaly and the covariant currents. The corresponding consistent currents can be obtained from the covariant ones by adding the Chern-Simons current. We use the consistent currents to calculate various correlation functions among currents and energy-momentum tensor in equilibrium state.

Chiral vortical effect in accelerated matter

We revisit evaluation of the chiral vortical effect in accelerated matter. To first order in the acceleration the corresponding matrix element of the axial current can be reconstructed from its flat-space limit. A crucial point is existence of an extra conservation law of fluid helicity which is not related to the symmetry of the Lagrangian. As a result, one can reproduce, via the equivalence principle, the effect of the so-called gravimagnetic anomaly; resolving in this way a long standing puzzle of its interpretation. Moreover, as a consequence of the extra conservation law the microscopic axial charge and helicity of the macroscopic motion are separately conserved. Some further consequences from the matching of the equivalence principle with hydrodynamics concerning higher orders in gradient expansion or in the acceleration are briefly discussed.

Chiral transport in curved spacetime via holography

We consider a holographic model of strongly interacting plasma with a gravitational anomaly. In this model, we compute parity-odd responses of the system at finite temperature and chemical potential to external electromagnetic and gravitational fields. Working within the linearized fluid/gravity duality, we performed the calculation up to the third order in gradient expansion. Besides reproducing the chiral magnetic (CME) and vortical (CVE) effects we also obtain gradient corrections to the CME and CVE due to the gravitational anomaly. Additionally, we find energy-momentum and current responses to the gravitational field similarly determined by the gravitational anomaly. The energy-momentum response is the first purely gravitational transport effect that has been related to quantum anomalies in a holographic theory.

Critical behaviour of hydrodynamic series

We investigate the time-dependent perturbations of strongly coupled mathcal{N} = 4 SYM theory at finite temperature and finite chemical potential with a second order phase transition. This theory is modelled by a top-down Einstein-Maxwell-dilaton description which is a consistent truncation of the dimensional reduction of type IIB string theory on AdS5×S5. We focus on spin-1 and spin-2 sectors of perturbations and compute the linearized hydrodynamic transport coefficients up to the third order in gradient expansion. We also determine the radius of convergence of the hydrodynamic mode in spin-1 sector and the lowest non-hydrodynamic modes in spin-2 sector. Analytically, we find that all the hydrodynamic quantities have the same critical exponent near the critical point θ = frac{1}{2} . Moreover, we propose a relation between symmetry enhancement of the underlying theory and vanishing of the only third order hydrodynamic transport coefficient θ1, which appears in the shear dispersion relation of a conformal theory on a flat background.

Flow in AA and pA as an interplay of fluid-like and non-fluid like excitations

To study the microscopic structure of quark–gluon plasma, data from hadronic collisions must be confronted with models that go beyond fluid dynamics. Here, we study a simple kinetic theory model that encompasses fluid dynamics but contains also particle-like excitations in a boost invariant setting with no symmetries in the transverse plane and with large initial momentum asymmetries. We determine the relative weight of fluid dynamical and particle like excitations as a function of system size and energy density by comparing kinetic transport to results from the 0th, 1st and 2nd order gradient expansion of viscous fluid dynamics. We then confront this kinetic theory with data on azimuthal flow coefficients over a wide centrality range in PbPb collisions at the LHC, in AuAu collisions at RHIC, and in pPb collisions at the LHC. Evidence is presented that non-hydrodynamic excitations make the dominant contribution to collective flow signals in pPb collisions at the LHC and contribute significantly to flow in peripheral nucleus–nucleus collisions, while fluid-like excitations dominate collectivity in central nucleus–nucleus collisions at collider energies.

Gradient resummation for nonlinear chiral transport: an insight from holography

Nonlinear transport phenomena induced by chiral anomaly are explored within a 4D field theory defined holographically as U(1)_Vtimes U(1)_A Maxwell–Chern–Simons theory in Schwarzschild-AdS_5. In presence of weak constant background electromagnetic fields, the constitutive relations for vector and axial currents, resummed to all orders in the gradients of charge densities, are encoded in nine momenta-dependent transport coefficient functions (TCFs). These TCFs are first calculated analytically up to third order in gradient expansion, and then evaluated numerically beyond the hydrodynamic limit. Fourier transformed, the TCFs become memory functions. The memory function of the chiral magnetic effect (CME) is found to differ dramatically from the instantaneous response form of the original CME. Beyond hydrodynamic limit and when external magnetic field is larger than some critical value, the chiral magnetic wave (CMW) is discovered to possess a discrete spectrum of non-dissipative modes.

Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning.

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for periodic systems and small molecules but does not improve over the second-order expansion (the Thomas-Fermi term plus one-ninth of the von Weizsäcker term). Linear fitting of the expansion coefficients somewhat improves on the formal expansion. The tuning of the fourth order expansion coefficients allows for better reproducibility of the Kohn-Sham kinetic energy density than the tuning of the second-order expansion coefficients alone. The possibility of a much more accurate match with the Kohn-Sham kinetic energy density by using neural networks (NN) trained using the terms of the 4th order expansion as density-dependent variables is demonstrated. We obtain ultra-low fitting errors without overfitting of NN parameters. Small single hidden layer neural networks can provide good accuracy in separate KED fits of each compound, while for joint fitting of KEDs of multiple compounds multiple hidden layers were required to achieve good fit quality. The critical issue of data distribution is highlighted. We also show the critical role of pseudopotentials in the performance of the expansion, where in the case of a too rapid decay of the valence density at the nucleus with some pseudopotentials, numeric instabilities can arise.

Backreaction of super-Hubble cosmological perturbations beyond perturbation theory

We discuss the effect of super-Hubble cosmological fluctuations on the locally measured Hubble expansion rate. We consider a large bare cosmological constant in the early universe in the presence of scalar field matter (the dominant matter component), which would lead to a scale-invariant primordial spectrum of cosmological fluctuations. Using the leading order gradient expansion we show that the expansion rate measured by a (secondary) clock field which is not comoving with the dominant matter component obtains a negative contribution from infrared fluctuations, a contribution whose absolute value increases in time. This is the same effect which a decreasing cosmological constant would produce. This supports the conclusion that infrared fluctuations lead to a dynamical relaxation of the cosmological constant. Our analysis does not make use of any perturbative expansion in the amplitude of the inhomogeneities.

Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method.

We assess the performance of the recently proposed Tao-Mo (TM) semilocal exchange-correlation functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using the projector-augmented-wave method with the plane wave basis set. The meta-generalized gradient approximation level semilocal functional constructed by Tao-Mo is an all-purpose exchange-correlation functional for the quantum chemistry and solid-state physics. The exchange of the TM functional is based on the density matrix expansion technique together with the slowly varying fourth order gradient expansion. The correlation functional corresponding to the exchange is based on the one-electron self-interaction-free Tao-Perdew-Staroverov-Scuseria functional. Our test includes solid-state lattice constants, bulk moduli, bandgaps, cohesive energies, magnetic moments and vacancy-formation energies of transition metals. It is observed that in the plane wave basis, the TM functional performs accurately in predicting all the solid state properties at the semilocal level.

Long gradient mode and large-scale structure observables

We extend the study of long mode perturbations to other large scale observables such as cosmic rulers, galaxy number counts and halo bias. The long mode is a pure gradient mode that is still outside observer's horizon. We insist that gradient mode effects on observables vanish. It is also crucial that the expressions for observables are relativistic. This allows us to show that the effects of a gradient mode on the large scale observables vanishes identically in a relativistic frame work. To study the potential modulation effect of the gradient mode on halo bias, we derive a consistency condition to the first order in gradient expansion. We find that the matter variance at a fixed physical scale is not modulated by the long gradient mode perturbations when the consistency condition holds. This shows that the contribution of long gradient modes to bias vanishes in this frame work.

U(1) current from the AdS/CFT: diffusion, conductivity and causality

For a holographically defined finite temperature theory, we derive an off-shell constitutive relation for a global $U(1)$ current driven by a weak external non-dynamical electromagnetic field. The constitutive relation involves an all order gradient expansion resummed into three momenta-dependent transport coefficient functions: diffusion, electric conductivity, and "magnetic" conductivity. These transport functions are first computed analytically in the hydrodynamic limit, up to third order in the derivative expansion, and then numerically for generic values of momenta. We also compute a diffusion memory function, which, as a result of all order gradient resummation, is found to be causal.

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder.

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.

Eightfold Classification of Hydrodynamic Dissipation.

We provide a complete characterization of hydrodynamic transport consistent with the second law of thermodynamics at arbitrary orders in the gradient expansion. A key ingredient in facilitating this analysis is the notion of adiabatic hydrodynamics, which enables isolation of the genuinely dissipative parts of transport. We demonstrate that most transport is adiabatic. Furthermore, in the dissipative part, only terms at the leading order in gradient expansion are constrained to be sign definite by the second law (as has been derived before).

Relativistic third-order viscous corrections to the entropy four-current from kinetic theory

By employing a Chapman-Enskog like iterative solution of the Boltzmann equation in relaxation-time approximation, we derive a new expression for the entropy four-current up to third order in gradient expansion. We show that unlike second-order and third-order entropy four-current obtained using Grad's method, there is a nonvanishing entropy flux in the present third-order expression. We further quantify the effect of the higher-order entropy density in the case of boost-invariant one-dimensional longitudinal expansion of a system. We demonstrate that the results obtained using the third-order evolution equation for the shear stress tensor, derived by employing the method of Chapman-Enskog expansion, show better agreement with the exact solution of the Boltzmann equation as well as with the parton cascade bamps, as compared to those obtained using the third-order equations from the method of Grad's 14-moment approximation.

Quench dynamics of one-dimensional bosons in a commensurate periodic potential: A quantum kinetic equation approach

Results are presented for the dynamics arising due to a sudden quench of a boson interaction parameter with the simultaneous switching on of a commensurate periodic potential, the latter providing a source of non-linearity that can cause inelastic scattering. A quantum kinetic equation is derived perturbatively in the periodic potential and solved within the leading order gradient expansion. A two-particle irreducible formalism is employed to construct the stress-momentum tensor and hence the conserved energy. The dynamics is studied in detail in the phase where the boson spectrum remains gapless. The periodic potential is found to give rise to multi-particle scattering processes that relaxes the boson distribution function. At long times the system is found to thermalize with a thermalization time that depends in a non-monotonic way on the amount of energy injected into the system due to the quantum quench. This non-monotonic behavior arises due to the competing effect of an increase of phase space for scattering on the one hand, and an enhancement of the orthogonality catastrophe on the other hand as the quench amplitude is increased. The approach to equilibrium is found to be purely exponential for large quench amplitudes, and more complex for smaller quench amplitudes.

Thermal field theory to all orders in gradient expansion

We present a new perturbative formulation of non-equilibrium thermal field theory, based upon non-homogeneous free propagators and time-dependent vertices. The resulting time-dependent diagrammatic perturbation series are free of pinch singularities without the need for quasi-particle approximation or effective resummation of finite widths. After arriving at a physically meaningful definition of particle number densities, we derive master time evolution equations for statistical distribution functions, which are valid to all orders in perturbation theory and all orders in a gradient expansion. For a scalar model, we make a loopwise truncation of these evolution equations, whilst still capturing fast transient behaviour, which is found to be dominated by energy-violating processes, leading to non-Markovian evolution of memory effects.

Nonlinear superhorizon curvature perturbation in generic single-field inflation

We develop a theory of nonlinear cosmological perturbations on superhorizon scales for generic single-field inflation. Our inflaton is described by the Lagrangian of the form $W(X,\phi)-G(X,\phi)\Box\phi$ with $X=-\partial^{\mu}\phi\partial_{\mu}\phi/2$, which is no longer equivalent to a perfect fluid. This model is more general than k-inflation, and is called G-inflation. A general nonlinear solution for the metric and the scalar field is obtained at second order in gradient expansion. We derive a simple master equation governing the large-scale evolution of the nonlinear curvature perturbation. It turns out that the nonlinear evolution equation is deduced as a straightforward extension of the corresponding linear equation for the curvature perturbation on uniform $\phi$ hypersurfaces.