Self-energy Terms Research Articles

Exciton energy transfer inside cavity-A benchmark study of polaritonic dynamics using the surface hopping method.

Strong coupling between the molecular system and photon inside the cavity generates polaritons, which can alter reaction rates by orders of magnitude. In this work, we benchmark the surface hopping method to simulate non-adiabatic dynamics in a cavity. The comparison is made against a numerically exact method (the hierarchical equations of motion) for a model system investigating excitonic energy transfer for a broad range of parameters. Surface hopping captures the effects of the radiation mode well, both at resonance and off-resonance. We have further investigated parameters that can increase or decrease the rate of population transfer, and we find that surface hopping in general can capture both effects well. Finally, we show that the dipole self-energy term within our parameter regime does not significantly affect the system's dynamics.

A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies.

A new generation of diagonal self-energies for the calculation of electron removal energies of molecules and molecular ions that has superseded its predecessors with respect to accuracy, efficiency, and interpretability is extended to include non-diagonal self-energies that permit Dyson orbitals to be expressed as linear combinations of canonical Hartree-Fock orbitals. In addition, an improved algorithm for renormalized methods eliminates the convergence difficulties encountered in the first studies of the new, diagonal self-energies. A dataset of outer-valence, vertical ionization energies with almost full-configuration-interaction quality serves as a standard of comparison in numerical tests. The new non-diagonal, renormalized methods are slightly more accurate than their diagonal counterparts, with mean absolute errors between 0.10 and 0.06eV for outer-valence final states. This advantage is procured at the cost of an increase in the scaling of arithmetic bottlenecks that accompany the inclusion of non-diagonal self-energy terms. The new, non-diagonal, renormalized self-energies are also more accurate and efficient than their non-diagonal predecessors.

Room-temperature deformation of single crystals of WC investigated by micropillar compression

The room temperature deformation behavior of single crystals of WC has been investigated as a function of crystal orientation and specimen size by micropillar compression tests. Plastic flow is successfully observed at room temperature by the operation of slip on {011¯0}〈21¯1¯3〉 when the specimen size is reduced to micrometer orders. This slip system is the only operative slip system in WC at room temperature, and thus plastic flow is not observed for crystal orientations close to the c-axis orientation. The bulk critical resolve shear stress (CRSS) is estimated to be 1.2 ± 0.3 GPa from the extrapolation of the size-dependent CRSS. The 1/3〈21¯1¯3〉 dislocation carrying slip on {011¯0} dissociates into two identical collinear partial dislocations separated by a stacking fault with the energy of 211∼264 mJ/m2. The preference of slip along 〈21¯1¯3〉 among possible directions (such as 〈21¯1¯0〉 and [0001]) on the {011¯0} prism plane is discussed in terms of dislocation self-energy based on anisotropic elasticity, stacking fault energy, dislocation dissociation and Peierls stress for dislocation motion. The lowest Peierls stress arising from the shorter Burgers vector (1/6〈21¯1¯3〉) of dislocations as a result of collinear dissociation of dislocations with b = 1/3〈21¯1¯3〉 on the {011¯0} slip plane is considered to be the main reason for the preference of the {011¯0}〈21¯1¯3〉 slip system.

NLO quark self-energy and dispersion relation using the hard thermal loop resummation

Using the hard-thermal-loop (HTL) resummation in real-time formalism, we study the next-to-leading order (NLO) quark self-energy and corresponding NLO dispersion laws. In NLO, we have replaced all the propagators and vertices with the HTL-effective ones in the usual quark self-energy diagram. Additionally, a four-point vertex diagram also contributes to the quark NLO self-energy. We calculate the usual quark self-energy diagram and the four-point vertex diagram separately. Using those, we express the NLO quark self-energy in terms of the three- and four-point HTL-effective vertex functions. Using the Feynman parametrization, we express the integrals containing the three- and four-point HTL effective vertex functions in terms of the solid angles. After completing the solid angle integrals, we numerically calculate the momentum integrals in the NLO quark self-energy and plot them as a function of the ratio of momentum and energy. Using the NLO quark self-energy, we plot the NLO correction to dispersion laws.

The Intrinsic Radius as a Key Parameter in the Generalized Born Model to Adjust Protein-Protein Electrostatic Interaction.

The generalized Born (GB) model is an extension of the continuum dielectric theory of Born solvation energy and is a powerful method for accelerating the molecular dynamic (MD) simulations of charged biological molecules in water. While the effective dielectric constant of water that varies as a function of the separation distance between solute molecules is incorporated into the GB model, adjustment of the parameters is indispensable for accurate calculation of the Coulomb (electrostatic) energy. One of the key parameters is the lower limit of the spatial integral of the energy density of the electric field around a charged atom, known as the intrinsic radius ρ. Although ad hoc adjustment of ρ has been conducted to improve the Coulombic (ionic) bond stability, the physical mechanism by which ρ affects the Coulomb energy remains unclear. Via energetic analysis of three differently sized systems, here, we clarify that the Coulomb bond stability increases with increasing ρ and that the increased stability is caused by the interaction energy term, not by the self-energy (desolvation energy) term, as was supposed previously. Our results suggest that the use of larger values for the intrinsic radii of hydrogen and oxygen atoms, together with the use of a relatively small value for the spatial integration cutoff in the GB model, can better reproduce the Coulombic attraction between protein molecules.

Stochastic many-body calculations of moir\xe9 states in twisted bilayer graphene at high pressures

We introduce three developments within the stochastic many-body perturbation theory: efficient evaluation of off-diagonal self-energy terms, construction of Dyson orbitals, and stochastic constrained random phase approximation. The stochastic approaches readily handle systems with thousands of atoms. We use them to explore the electronic states of twisted bilayer graphene (tBLG) characterized by giant unit cells and correlated electronic states. We document the formation of electron localization under compression; weakly correlated states are merely shifted in energy. We demonstrate how to efficiently downfold the correlated subspace on a model Hamiltonian with a screened frequency-dependent two-body interaction. For the 6° tBLG system, the onsite interactions are between 200 and 300 meV under compression. The Dyson orbitals exhibit spatial distribution similar to the mean-field single-particle states. Under pressure, the electron-electron interactions increase in the localized states; however, the dynamical screening does not fully balance the dominant bare Coulomb interaction.

Self-energy method for time-dependent spectral functions of the Anderson impurity model within the time-dependent numerical renormalization group approach

The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is possible directly from the one-particle Green's function [Bulla et al., J. Phys.: Condens. Matter 10, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model. We use the equation of motion method to obtain closed expressions for the local Green's function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a one-particle time-dependent Green's function and a higher-order correlation function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and the closed-form expressions for the Green's function allow for a clear picture of the time-evolution of spectral features at the different characteristic time-scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous-time quantum Monte Carlo techniques.

Analytical continuation of matrix-valued functions: Carathéodory formalism

Finite-temperature quantum field theories are formulated in terms of Green's functions and self-energies on the Matsubara axis. In multi-orbital systems, these quantities are related to positive semidefinite matrix-valued functions of the Carath\'eodory and Schur class. Analysis, interpretation and evaluation of derived quantities such as real-frequency response functions requires analytic continuation of the off-diagonal elements to the real axis. We derive the criteria under which such functions exist for given Matsubara data and present an interpolation algorithm that intrinsically respects their mathematical properties. For small systems with precise Matsubara data, we find that the continuation exactly recovers all off-diagonal and diagonal elements. In real-materials systems, we show that the precision of the continuation is sufficient for the analytic continuation to commute with the Dyson equation, and we show that the commonly used truncation of off-diagonal self-energy elements leads to considerable approximation artifacts. Our method paves the way for the systematic evaluation of Matsubara data with equations of many-body theory on the real-frequency axis.

Emergence of exceptional points and their spectroscopic signature in a Dirac semimetal–dirty superconductor heterojunction

We theoretically investigate the emergence of non-hermitian physics at the heterojunction of a type-II Dirac semi-metal (DSM) and a dirty superconductor (DSC). The non-hermiticity is introduced in the DSM through the self-energy term incorporated via the dirtiness of the superconducting material. This causes the spectra of the effective Hamiltonian to become complex, which gives rise to the appearance of the exceptional points (EPs). This complex self energy, apart from having a frequency dependence, also acquires spatial dependence as well, which is unique and can provide interesting effects related to non-hermitian physics in spectral function analysis. At an appropriate distance from the normal metal-superconductor junction of the DSC, non-hermitian degeneracies appear and a single Dirac point splits into two EPs. In the spectral function analysis, apart from the EPs, a Fermi-arc like structure also emerges, which connects the two degeneracies (EPs). The results discussed here are distinctive and possibly can be realized in spectroscopy measurements.

Role of generic scale invariance in a Mott transition from a U(1) spin-liquid insulator to a Landau Fermi-liquid metal

We investigate the role of generic scale invariance in a Mott transition from a U(1) spin-liquid insulator to a Landau Fermi-liquid metal, where there exist massless degrees of freedom in addition to quantum critical fluctuations. Here, the Mott quantum criticality is described by critical charge fluctuations, and additional gapless excitations are U(1) gauge-field fluctuations coupled to a spinon Fermi surface in the spin-liquid state, which turn out to play a central role in the Mott transition. An interesting feature of this problem is that the scaling dimension of effective leading local interactions between critical charge fluctuations differs from that of the coupling constant between U(1) gauge fields and matter-field fluctuations in the presence of a Fermi surface. As a result, there appear dangerously irrelevant operators, which can cause conceptual difficulty in the implementation of renormalization group (RG) transformations. Indeed, we find that the curvature term along the angular direction of the spinon Fermi surface is dangerously irrelevant at this spin-liquid Mott quantum criticality, responsible for divergence of the self-energy correction term in U(1) gauge-field fluctuations. Performing the RG analysis in the one-loop level based on the dimensional regularization method, we reveal that such extremely overdamped dynamics of U(1) gauge-field fluctuations, which originates from the emergent one-dimensional dynamics of spinons, does not cause any renormalization effects to the effective dynamics of both critical charge fluctuations and spinon excitations. However, it turns out that the coupling between U(1) gauge-field fluctuations and both matter-field excitations still persists at this Mott transition, which results in novel mean-field dynamics to explain the nature of the spin-liquid Mott quantum criticality. We discuss physical implications of effective one-dimensional spin dynamics and extremely overdamped gauge dynamics at the Mott quantum criticality.

Electric charge renormalization to all orders

The electric charge renormalization constant, as defined in the Thomson limit, is expressed in terms of self-energies of the photon--Z-boson system in an arbitrary ${R}_{\ensuremath{\xi}}$ gauge to all perturbative orders. The derivation as carried out in the Standard Model holds in all spontaneously broken gauge theories with the ${\mathrm{SU}(2)}_{\mathrm{w}}\ifmmode\times\else\texttimes\fi{}{\mathrm{U}(1)}_{Y}$ gauge group in the electroweak sector and is based on the application of charge universality to a fake fermion with infinitesimal weak hypercharge and vanishing weak isospin, which effectively decouples from all other particles. Charge universality, for instance, follows from the known universal form of the charge renormalization constant as derived within the background-field formalism. Finally, we have generalized the described procedure to gauge theories with gauge group ${\mathrm{U}(1)}_{Y}\ifmmode\times\else\texttimes\fi{}G$ with any Lie group $G$, only assuming that electromagnetic gauge symmetry is unbroken and mixes with ${\mathrm{U}(1)}_{Y}$ transformations in a nontrivial way.

Polar diatomic molecules in optical cavities: Photon scaling, rotational effects, and comparison with classical fields.

We address topics related to molecules coupled to quantum radiation. The formalism of light-matter interaction is different for classical and quantum fields, but some analogies remain, such as the formation of light induced crossings. We show that under particular circumstances, the molecular dynamics under quantum or classical fields produce similar results, as long as the radiation is prepared as a Fock state and far from ultra-strong coupling regimes. At this point, the choice of specific initial Fock states is irrelevant since the dynamics scales. However, in realistic multistate molecular systems, radiative scaling may fail due to the presence of simultaneous efficient non-radiative couplings in the dynamics. Polar molecules have permanent dipoles, and within the context of the full quantum Rabi model with a Pauli-Fierz Hamiltonian, they play a crucial role in the polaritonic dynamics since both permanent dipole moments and self-energy terms produce drastic changes on the undressed potential energy surfaces at high coupling strengths. We also gauge the effect of including rotational degrees of freedom in cavity molecular photodynamics. For diatomic molecules, the addition of rotation amounts to transform (both with classical or quantum fields) a light induced crossing into a light induced conical intersection. However, we show that conical intersections due to molecular rotation do not represent the standard properties of well-known efficient intrinsic conical intersections inasmuch they do not enhance the quantum transition rates.

Spectral properties and polarizabilities for fluorine-like ions with Z = 20–30

Aims. The primary motivation of this paper is to provide accurate atomic properties of F-like ions with Z = 20−30, including energy levels, line strengths, static dipole polarizabilities, and lifetimes. In addition, a detailed analysis is also carried out to explore the convergence and uncertainties of our results. Methods. Large-scale B-spline relativistic configuration interaction calculations are carried out to generate the atomic properties of F-like ions. The radial parts of one-electron Dirac orbitals are obtained from the relativistic self-consistent field procedure in which the Breit Interaction and QED corrections (vacuum polarization and self-energy terms) are also included. A numerical method, called Emu CI, is adopted to decrease the size of CI matrix significantly without loss of much accuracy. Results. Energy levels and line strengths for electric-dipole (E1), electric-quadrupole (E2), and magnetic-dipole (M1) transitions are provided for the 250 lowest levels of each system, showing a good agreement with available theoretical and experimental information. The static dipole polarizabilities and lifetimes for the ten lowest states are also reported. A statement for the convergence and uncertainties of our results is presented.

A Quantum State Scenario for Biological Self-Replication

With the prevalent conception of self-replication (SR, a hallmark of living systems) as a non-equilibrium process subject to thermodynamic laws, a complementary approach derives the low energy quantum states arising from a Hamiltonian that appears to be specific for bio-systems by its containing some strongly binding terms. The bindings attract properties of the template (T) and the reactants to form a replicate (R). The criterion for SR that emerges from the theory is that second order (bi-linear) interaction terms between degrees of motion of T-R and the thermal bath dominate negatively over a linear self-energy term, and thereby provide a binding between the attributes of T and R. The formalism (reminiscent of the Kramers-Anderson mechanism for superexchange) is from first principles, but hinges on a drastic simplification by modelling the T, R and bath variables on interacting qubits and by congesting the attraction into a single (control) parameter. The development relies on further simplifying features, such as Random Phase Approximations and an Effective Hamiltonian formalism. The entropic balance to replication is considered and found to reside in the far surroundings.

A simple variational quantum Monte Carlo-effective mass approach for excitons and trions in quantum dots

A computational model is presented to calculate the ground state energy of neutral and charged excitons confined in semiconductor quantum dots. The model is based on the variational Quantum Monte Carlo method and effective mass Hamiltonians. Through an iterative Newton–Raphson process, minimizing the local energy, and (optional) parallelization of random walkers, fast and accurate estimates of both confinement and Coulomb binding energies can be obtained in standard desktop computers. To illustrate the reach of the model, we provide Fortran programs and illustrative calculations for colloidal CdSe nanoplatelets with large lateral dimensions and dielectric confinement, where electronic correlations are strong. The results compare well with exact variational calculations and largely outperform configuration interaction calculations in computational efficiency. Program summaryProgram title: vqmc-emaCPC Library link to program files:https://doi.org/10.17632/dtpyc2pffg.1Licensing provisions: GPLv3Programming language: Fortran 90Nature of problem: Calculation of either exciton or trion ground state energy and wave function in a cuboidal semiconductor nanoplatelet. Hard wall quantum confinement coexists with dielectric confinement (self-energy and Coulomb polarization terms).Solution method: Variational quantum Monte Carlo with effective mass Hamiltonians, integrated into a Newton–Raphson solver. OMP parallelization library can be (optionally) linked.

Chiral effective Lagrangian for heavy-light mesons from QCD

We derive the chiral effective Lagrangian for heavy-light mesons in the heavy quark limit from QCD under proper approximations. The low energy constants in the effective Lagrangian are expressed in terms of the light quark self-energy. With typical forms of the running coupling constant of QCD and the quark self-energy obtained from Dyson-Schwinger equations as well as lattice QCD, we estimate the low energy constants in the model and the strong decay widths. A comparison with data and some discussions of the numerical results are presented.

The Mott transition as a topological phase transition

We show that the Mott metal-insulator transition in the standard one-band Hubbard model can be understood as a topological phase transition. Our approach is inspired by the observation that the mid-gap pole in the self-energy of a Mott insulator resembles the zero-energy spectral pole of the localized surface state in a topological insulator. We use NRG-DMFT to solve the infinite-dimensional Hubbard model, and represent the resulting local self-energy in terms of the boundary Green's function of an auxiliary tight-binding chain without interactions. The auxiliary system is of generalized SSH model type; the Mott transition corresponds to a dissociation of domain walls.

Dynamically screened vertex correction to GW

Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\mathrm{\ensuremath{\Sigma}}$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons described by the $GW$ approximation for the electron self-energy, a particle transfers a part of its energy to neutral excitations. Higher-order (in screened Coulomb interaction $W$) self-energy diagrams lead to improved electron spectral functions (SFs) by taking more complicated scattering channels into account and by adding corrections to lower order self-energy terms. However, they also may lead to unphysical negative spectral functions. The resolution of this difficulty has been demonstrated in our previous works. The main idea is to represent the self-energy operator in a Fermi golden rule form which leads to a manifestly positive definite SF and allows for a very efficient numerical algorithm. So far, the method has only been applied to the three-dimensional electron gas, which is a paradigmatic system, but a rather simple one. Here we systematically extend the method to two dimensions including realistic systems such as monolayer and bilayer graphene. We focus on one of the most important vertex function effects involving the exchange of two particles in the final state. We demonstrate that it should be evaluated with the proper screening and discuss its influence on the quasiparticle properties.

The Dynamical Casimir Effect in a Dissipative Optomechanical Cavity Interacting with Photonic Crystal

We theoretically study the dynamical Casimir effect (DCE), i.e., parametric amplification of a quantum vacuum, in an optomechanical cavity interacting with a photonic crystal, which is considered to be an ideal system to study the microscopic dissipation effect on the DCE. Starting from a total Hamiltonian including the photonic band system as well as the optomechanical cavity, we have derived an effective Floquet–Liouvillian by applying the Floquet method and Brillouin–Wigner–Feshbach projection method. The microscopic dissipation effect is rigorously taken into account in terms of the energy-dependent self-energy. The obtained effective Floquet–Liouvillian exhibits the two competing instabilities, i.e., parametric and resonance instabilities, which determine the stationary mode as a result of the balance between them in the dissipative DCE. Solving the complex eigenvalue problem of the Floquet–Liouvillian, we have determined the stationary mode with vanishing values of the imaginary parts of the eigenvalues. We find a new non-local multimode DCE represented by a multimode Bogoliubov transformation of the cavity mode and the photon band. We show the practical advantage for the observation of DCE in that we can largely reduce the pump frequency when the cavity system is embedded in a narrow band photonic crystal with a bandgap.

Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control

The optical characteristics of a bound electron-hole quasiparticle inside a GaSb-capped InSb nanodot were investigated using a combination between a density-matrix approach and variational calculations. Our theoretical model considers the electric permittivity mismatch between the core and shell materials via the self-energy term obtained by the means of an image charge approach. Furthermore, the core-to-shell conduction and valence band offsets were modeled by finite-depth confinement potentials. To elucidate the impact of the nanoheterodot spatial parameters on the confined exciton optical properties, we have investigated the change of the refractive index, the optical absorption coefficient, and the 1p–1s exciton transition energy with respect to the nanodot shape. Our numerical results exhibit the great potential for the improvement of the exciton optical properties by tailoring the nanodot size. It was also obtained that, for a fixed core radius, the resonance peak position of the optical absorption coefficient was still constant after a certain shell thickness value. Otherwise, decreasing the shell thickness leads to blue-shifting the 1p–1s transition energy.