Quasiparticle Approach Research Articles

Hadron production within a full transport approach with statistical hadronization mechanism at RHIC and LHC energies

We present for the first time results on final hadron production, with and without strangeness content, in Ultrarelativistic Heavy Ion Collisions at RHIC and LHC center of mass energies obtained combining a full 3+1D relativistic Boltzmann transport approach with a statistical hadronization mechanism. The non-perturbative interaction between quarks and gluons is described by means of a quasi-particle approach that permits to have an Equation of State close to lattice QCD. The resulting framework naturally includes both shear and bulk viscous effects. The 3+1D full transport evolution is converted to hadrons by mean of a realistic freeze-out hypersurface considering all known hadron resonances and by performing resonance decays. We present results on charged-hadron multiplicity, identified-particle spectra and identified-particle elliptic flow of π, K and p produced at RHIC and LHC energies for different centralities.

Extended quasiparticle approach to non-resonant and resonant X-ray emission spectroscopy.

The initial states of the secondary processes of X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) are highly excited eigenstates with a deep core hole after a X-ray photoelectron spectroscopy (XPS) process and a X-ray photoabsorption spectroscopy (XAS) process, respectively, so that the XES and RIXS calculation offers a good example of extended quasiparticle theory (EQPT) (K. Ohno, S. Ono and T. Isobe, J. Chem. Phys., 2017, 146, 084108) which is applicable to any initial exited eigenstate. We apply the standard one-shot GW + Bethe-Salpeter equation (BSE) approach in MBPT to this problem on the basis of EQPT and analyze XES and RIXS spectra for CH4, NH3, H2O, and CH3OH molecules. We also suggest a simpler approach only using the GW calculation without solving the BSE to compute the XES and RIXS energies, although it cannot give the spectral intensity. Moreover, according to extended Kohn-Sham theory (T. Nakashima, H. Raebiger and K. Ohno, Phys. Rev. B, 2021, 104, L201116), we give a justification and comment of applying the method relying on time-dependent density functional theory as well as the one-shot GW + BSE approach to this problem.

Atomistic study of the fcc[formula omitted]bcc transformation in a binary system: Insights from the Quasi-particle Approach

In this work, the Quasi-particle Approach (QA) is applied to qualitatively reproduce the underlying mechanisms of the displacive fcc (γ) → bcc (α) transformation. At the microstructural scale, we demonstrate that the QA is able to predict the growth of a bcc nucleus in a fcc matrix, and the eventual formation of an internally twinned structure consisting in two variants with Kurdjumov-Sachs orientation relationship. At the atomic level, the defect structure of twinning boundaries and fcc/bcc interfaces is identified, and the main mechanism for the propagation of the fcc/bcc interface is analyzed. In detail, it is confirmed that twin boundaries are propagated by the glide of pairs of partial twin dislocations, while the propagation of fcc screw dislocations along coherent terrace edges is the pivotal vector of the fcc/bcc transformation. The simulation results are compared qualitatively with our TEM and HRTEM observations of Fe-rich bcc twinned particle embedded in the fcc Cu-rich matrix in the Cu-Fe-Co system.

Diphoton production rate in relativistic nuclear collisions

In this study, we have made an effort to reveal some information about the space-time evolution of quark gluon plasma (QGP). We deal with one of the important signature of quark gluon plasma from the analysis of the experimental results on electromagnetic probes which are measured at relativistic heavy-ion collider (RHIC) and large hadron collider (LHC). Electromagnetic radiations as diphotons emitted from hot and dense matter are investigated using a phenomenological model with quasiparticle approach at temperatures above critical temperature. In this, we use thermodynamically consistent quasiparticle model composed of quarks and gluons. Due to interactions among the quarks, mass of these particles is generated in highly dense and hot matter of QGP. The mass of these particles is temperature dependent and it is found that the model works well at temperatures above the critical temperature. Thus, this work is carried out using a phenomenological model in heavy-ion collisions in the limit of high temperature and zero chemical potential. The rate of diphoton production is calculated by suitably fitted parametrization factors in quark mass. We found an appreciable enhancement using thermal quark mass as compared to dynamical quark mass in the current results of two photon production rate. The results are compared with earlier estimated diphoton production rates from QGP and hadronic matter. Our results are therefore enhanced in comparison to the other theoretical results. The estimation of diphoton emission anticipates useful insights in the relevant range of mass. So these insights on diphotons can be advantageous tool for spectroscopy and thermometry in high energy heavy-ion collisions at RHIC and LHC.

Significant phonon anharmonicity drives phase transitions in CsPbI3

Due to its high chemical stability and high power conversion efficiency as a solar cell absorber, the inorganic halide perovskite, CsPbI3, is considered one of the most promising competitors to its hybrid organic-inorganic counterpart, CH3NH3PbI3. However, the phase transition from the photoactive black phase to the inactive yellow phase is a remarkable limitation that harms long-term phase stability. In particular, the phase transitions follow different pathways as the temperature increases and/or decreases, a phenomenon that is anomalous and remains poorly understood. In this study, we systematically calculated the temperature-dependent free energy of CsPbI3 in different crystal phases (α, β, γ, δ) by considering the phonon contribution to the Gibbs free energy. It is found that the free energy results from calculations that include harmonic phonons cannot reproduce experimental observations. Alternatively, we utilized the renormalized phonon quasiparticle approach to derive the free energies of different CsPbI3 phases at finite temperatures. Based on these calculated free energies, whose derivations included the anharmonic effect, we observed phase-transition processes consistent with experimental results. The analysis of the temperature effect on the phonon frequencies further demonstrated that anharmonic effects in the CsPbI3 had a significant influence on its phase transitions.

Thermal conductivity of CaSiO3 perovskite at lower mantle conditions

Thermal conductivity ($\kappa$) of mantle minerals is a fundamental property in geodynamic modeling. It controls the style of mantle convection and the time scale of the mantle and core cooling. Cubic CaSiO$_3$ perovskite (CaPv) is the third most abundant mineral in the lower mantle (LM) (7 vol%). However, despite its importance, no theoretical or experimental estimate of CaPv's $\kappa$ exists. Theoretical investigations of its properties are challenging because of its strong anharmonicity. Experimental measurements at relevant high pressures and temperatures are equally challenging. Here we present $ab$ $initio$ results for CaPv's $\kappa$ obtained using an established phonon quasiparticle approach that can address its strong anharmonicity. We also offer experimental measurements of $\kappa$. Predictions and measurements are in good agreement and reveal a surprisingly large $\kappa$ for cubic CaPv. Despite its relatively low abundance, CaPv's $\kappa$ might increase the lower mantle $\kappa$ by approximately 10%, if accounted for. $\kappa$ of mantle regions enriched in crust material will be more strongly impacted.

Effect of Stress on Spinodal Decomposition in Binary Alloys: Atomistic Modeling and Atom Probe Tomography

Self-organizing nanostructure evolution through spinodal decomposition is a critical phenomenon determining the properties of many materials. Here, we study the influence of stress on the morphology of the nanostructure in binary alloys using atomistic modeling and atom probe tomography. The atomistic modeling is based on the quasi-particle approach, and it is compared to quantitative three-dimensional (3-D) atom mapping results. It is found that the magnitude of the stress and the crystallographic direction of the applied stress directly affect the development of spinodal decomposition and the nanostructure morphology. The modulated nanostructure of the binary bcc alloy system is quantified by a characteristic wavelength, lambda . From modeling the tensile stress effect on the A-35 at. pct B system, we find that lambda _{001}< , lambda _{111}< , lambda _{101}< , lambda _{112} and the same trend are observed in the experimental measurements on an Fe-35 at. pct Cr alloy. Furthermore, the effect of applied compressive and shear stress states differs from the effect of the applied tensile stress regarding morphological anisotropy.

Size-Dependent Solute Segregation at Symmetric Tilt Grain Boundaries in α-Fe: A Quasiparticle Approach Study.

In the present work, atomistic modeling based on the quasiparticle approach (QA) was performed to establish general trends in the segregation of solutes with different atomic size at symmetric 〈100〉 tilt grain boundaries (GBs) in α-Fe. Three types of solute atoms X1, X2 and X3 were considered, with atomic radii smaller (X1), similar (X2) and larger (X3) than iron atoms, respectively, corresponding to phosphorus (P), antimony (Sb) and tin (Sn). With this, we were able to evidence that segregation is dominated by atomic size and local hydrostatic stress. For low angle GBs, where the elastic field is produced by dislocation walls, X1 atoms segregate preferentially at the limit between compressed and dilated areas. Contrariwise, the positions of X2 atoms at GBs reflect the presence of tensile and compressive areal regions, corresponding to extremum values of the σXX and σYY components of the strain tensor. Regarding high angle GBs Σ5 (310) (θ = 36.95°) and Σ29 (730), it was found that all three types of solute atoms form Fe9X clusters within B structural units (SUs), albeit being deformed in the case of larger atoms (X2 and X3). In the specific case of Σ29 (730) where the GB structure can be described by a sequence of |BC.BC| SUs, it was also envisioned that the C SU can absorb up to four X1 atoms vs. one X2 or X3 atom only. Moreover, a depleted zone was observed in the vicinity of high angle GBs for X2 or X3 atoms. The significance of this research is the development of a QA methodology capable of ascertaining the atomic position of solute atoms for a wide range of GBs, as a mean to highlight the impact of the solute atoms’ size on their locations at and near GBs.

Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition

Lattice thermal conductivity ($\kappa_{lat}$) of MgSiO$_3$ postperovskite (MgPPv) under the Earth's lower mantle high pressure-temperature conditions is studied using the phonon quasiparticle approach by combing \textit{ab initio} molecular dynamics and lattice dynamics simulations. Phonon lifetimes are extracted from the phonon quasiparticle calculations, and the phonon group velocities are computed from the anharmonic phonon dispersions, which in principle capture full anharmonicity. It is found that throughout the lowermost mantle, including the D" region, $\kappa_{lat}$ of MgPPv is ~25% larger than that of MgSiO$_3$ perovskite (MgPv), mainly due to MgPPv's higher phonon velocities. Such a difference in phonon velocities between the two phases originates in the MgPPv's relatively smaller primitive cell. Systematic results of temperature and pressure dependences of both MgPPv's and MgPv's $\kappa_{lat}$ are demonstrated.

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

We extend the quasiparticle self-consistent approach beyond the $GW$ approximation by using a range-separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electronic-structure calculations without exceeding the cost of regular quasiparticle self-consistent $GW$. We introduce an exchange-correlation kernel that accounts for the vertex over the full spatial range. In the long range it complies with the Ward identity, while it is approximated through the adiabatic local density functional in the short range. In this approach, the renormalization factor is balanced and the higher-order diagrams are effectively taken into account.

Fcc → Bcc Phase Transition Kinetics in an Immiscible Binary System: Atomistic Evidence of the Twinning Mechanism of Transformation

Extensive atomistic simulations based on the quasiparticle (QA) approach are performed to determine the momentous aspects of the displacive fcc/bcc phase transformation in a binary system. We demonstrate that the QA is able to predict the major structural characteristics of fcc/bcc phase transformations, including the growth of a bcc nuclei in a fcc matrix, and eventually the formation of an internally twinned structure consisting in two variants with Kurdjumov-Sachs orientation relationship. At atomic level, we determine the defect structure of twinning boundaries and fcc/bcc interfaces, and identify the main mechanism for their propagation. In details, it is shown that twin boundaries are propagated by the propagation of screw dislocations in fcc along the α direction, while the propagation of fcc screw dislocations along coherent terrace edges is the pivotal vector of the fcc/bcc transformation. The simulation results are compared with our TEM and HRTEM observations of Fe-rich bcc twinned particle embedded in the fcc Cu-rich matrix in the Cu-Fe-Co system.

Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite

We present an $\textit{ab initio}$ study of the thermodynamic properties of cubic CaSiO$_3$ perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. We compute the anharmonic phonon dispersions throughout the Brillouin zone by utilizing the phonon quasiparticle approach, which characterizes the intrinsic temperature dependence of phonon frequencies and, in principle, captures full anharmonicity. Such temperature-dependent phonon dispersions are used to calculate $\textit{ab initio}$ free energy in the thermodynamic limit ($N \rightarrow \infty$) within the framework of the phonon gas model. Accurate free energy calculations enable us to investigate cubic CaPv's thermodynamic properties and thermal equation of state, where anharmonic effects are demonstrated. The present methodology provides an important theoretical approach for exploring phase boundaries, thermodynamic, and thermoelastic properties of strongly anharmonic materials at high pressures and temperatures.

Behavior of chiral bands in Cs128,130 and La130

The nonadiabatic quasiparticle approach is applied to study chiral doublet bands in $^{128}\mathrm{Cs}, ^{130}\mathrm{Cs}$, and $^{130}\mathrm{La}$. The calculated energy spectra and electromagnetic transition probabilities reproduce quite well the experimental data. $^{130}\mathrm{Cs}$ turns out to be a better example for chiral symmetry breaking than $^{128}\mathrm{Cs}$, unlike it has been suggested in earlier studies. We present the first theoretical investigation of chiral geometry and its correlation with the single-particle configurations in $^{130}\mathrm{La}$ to understand the mode of chirality, i.e., static or vibrational.

Dynamic stabilization and heat transport characteristics of monolayer SnSe at finite temperature: A study by phonon quasiparticle approach

The structural stability of monolayer SnSe at finite temperature is investigated by the phonon quasiparticle approach that combines first-principles molecular dynamics and lattice dynamics. At 300 K, we witness the dynamic stability of monolayer Pmmn SnSe that is originated from the Cmcm bulk phase. The pair correlation and atomic displacement distribution functions of Sn and Se atoms confirm the lattice stability at high temperature. The hardening of Raman activated ${\mathrm{A}}_{g}^{2}$ and ${\mathrm{B}}_{2g}$ modes at the $\mathrm{\ensuremath{\Gamma}}(0,0,0)$ point and normal modes at the boundary $M(0,\frac{1}{2},\frac{1}{2})$ point of the Brillouin zone is observed with giant frequency shifts, revealing the heavy anharmonicity in monolayer SnSe. The calculated anharmonic phonon dispersions and density of states show significant temperature dependence and some medium-frequency phonon modes adopt giant frequency shifts. Due to the lattice anharmonicity, the predicted lattice thermal conductivity within the framework of a phonon gas model is very low for monolayer SnSe, close to the value of the bulk phase along the out-of-plane direction. As temperature increases, the characteristic of covalent bonds between Sn and Se atoms in plane and the normal direction of monolayer SnSe becomes isotropic. This results in a high degeneracy of the electronic band structure, beneficial to the electronic transport properties. A thermoelectric $ZT$ of $\ensuremath{\sim}0.52$ for $n$ doping is predicted at 300 K, hinting that the monolayer SnSe is a fairly good thermoelectric material suitable for application at room temperature.

Impact of quark quasiparticles on transport coefficients in hot QCD

We study the bulk and shear viscosity and the electrical conductivity in a quasiparticle approach to Yang-Mills theory and QCD with light and strange quarks to assess the dynamical role of quarks in transport properties at finite temperature. The interactions with a hot medium are embodied in effective masses of the constituents through a temperature-dependent running coupling extracted from the lattice QCD thermodynamics. In Yang-Mills theory, the bulk viscosity to entropy density ratio exhibits a non-monotonous structure around the phase transition temperature. In QCD, this is totally dissolved because of a substantial contribution from quark quasiparticles. The bulk to shear viscosity ratio near the phase transition behaves consistently to the scaling with the speed of sound derived in the AdS/CFT approach, whereas at high temperature it obeys the same parametric dependence as in perturbation theory. Thus, the employed quasiparticle model is adequate to capture the transport properties in the weak and strong coupling regimes of the theory. This feature is not altered by including dynamical quarks which, however, retards the system from restoring conformal invariance. We also examine the individual flavor contributions to the electrical conductivity and show that the obtained behavior agrees qualitatively well with the recent results of lattice simulations and with a class of phenomenological approaches.

Medium modifications for light and heavy nuclear clusters in simulations of core collapse supernovae: Impact on equation of state and weak interactions

The present article investigates the role of heavy nuclear clusters and weakly bound light nuclear clusters based on a newly developed equation of state for core collapse supernova studies. A novel approach is brought forward for the description of nuclear clusters, taking into account the quasiparticle approach and continuum correlations. It demonstrates that the commonly employed nuclear statistical equilibrium approach, based on non-interacting particles, for the description of light and heavy clusters becomes invalid for warm nuclear matter near the saturation density. This has important consequences for studies of core collapse supernovae. To this end, we implement this nuclear equation of state provided for arbitrary temperature, baryon density and isospin asymmetry, to spherically symmetric core collapse supernova simulations in order to study the impact on the dynamics as well as on the neutrino emission. For the inclusion of a set of weak processes involving light clusters the rate expressions are derived, including medium modifications at the mean field level. A substantial impact from the inclusion of a variety of weak reactions involving light clusters on the post bounce dynamics nor on the neutrino emission could not be found.

Nonadiabatic quasiparticle description of rotation-particle coupling in triaxial odd–odd nuclei

A large wealth of data and a variety of models led to significant progress in understanding the spectra of deformed nuclei. However, a robust theoretical approach, which is less reliant on adjustable parameters is still elusive. Due to the scarcity of data, this drawback gets more pronounced while studying the exotic nuclei. With the motive to overcome this difficulty, we have developed the nonadiabatic quasiparticle approach for the description of rotational states in triaxial deformed odd–odd nuclei. The rotation-particle coupling is carried out utilizing an appropriate basis transformation such that the matrix elements of the odd–odd system can be written in terms of the rotor energies. This provides the advantage of studying the role of core more efficiently as compared to the conventional particle rotor model. The residual interaction between the valence proton and neutron is incorporated in two reliable ways, namely, the constant potential form and the zero-range interaction.

Quasi-Particle Approach to the Autowave Physics of Metal Plasticity

This paper is the first attempt to use the quasi-particle representations in plasticity physics. The de Broglie equation is applied to the analysis of autowave processes of localized plastic flow in various metals. The possibilities and perspectives of such approach are discussed. It is found that the localization of plastic deformation can be conveniently addressed by invoking a hypothetical quasi-particle conjugated with the autowave process of flow localization. The mass of the quasi-particle and the area of its localization have been defined. The probable properties of the quasi-particle have been estimated. Taking the quasi-particle approach, the characteristics of the plastic flow localization process are considered herein.

Density-functional theory methods for electronic band structure properties of materials

Electronic band structure of a material plays a dominant role for its application in photoelectronic energy conversion. The development of highly accurate and efficient first-principles approaches to electronic band structure of materials has been a long-standing challenge in computational materials science. Density-functional theory (DFT) in local density approximation (LDA) or generalized gradient approximation (GGA), currently “the standard model” for first-principles computational materials science, suffers from the so-called band gap problem, i.e ., systematic underestimation of band gaps of insulating systems. There have been active developments in the field of DFT that aim at improving the description of the band gap prediction. In this work, an overview is given on the conceptual foundation for theoretical treatment of electronic band structure in the DFT framework. A systematic review is presented on various approaches that have been recently developed to overcome the DFT band problem. Some personal perspectives are also presented regarding remaining issues and possible solutions to them in the future. In addition, a concise review is also presented on the recent developments in the field of GW -based quasi-particle theoretical approaches to electronic band structure of materials.

Spectral function of an electron coupled to hard-core bosons

The polaron, an electron dressed with HCB excitations, remains light even in the strong coupling limit as its effective mass remains of the order of the free electron mass. This result is in a sharp contrast to the Holstein model where the electron effective mass increases exponentially with the electron-phonon coupling. HCB degrees of freedom mediate the attractive potential between two electrons that form a bound singlet bipolaron state at any non-zero coupling strength. In the low-frequency regime of the electron spectral function we observe a quasi-particle (QP) band that is separated from the continuum of states only in the central part of the Brillouin zone. The quasiparticle weight approaches zero as the QP band enters the continuum where it obtains a finite lifetime. At finite temperature an electron can annihilate thermally excited HCB's. Such thermally activated processes lead to a buildup of the spectral weight below the QP band. While the investigated model bears a resemblance with the Holstein model, we point out many important differences that originate from the binary HCB excitation spectrum, which in turn mimics spin-$1\over 2$ degrees of freedom