Effective Single-particle Research Articles

First Exploration of Monopole-Driven Shell Evolution above the N=126 Shell Closure: New Millisecond Isomers in ^{213}Tl and ^{215}Tl.

Isomer spectroscopy of heavy neutron-rich nuclei beyond the N=126 closed shell has been performed for the first time at the Radioactive Isotope Beam Factory of the RIKEN Nishina Center. New millisecond isomers have been identified at low excitation energies, 985.3(19)keV in ^{213}Tl and 874(5)keV in ^{215}Tl. The measured half-lives of 1.34(5)ms in ^{213}Tl and 3.0(3)ms in ^{215}Tl suggest spins and parities 11/2^{-} with the single proton-hole configuration πh_{11/2} as leading component. They are populated via E1 transitions by the decay of higher-lying isomeric states with proposed spin and parity 17/2^{+}, interpreted as arising from a single πs_{1/2} proton hole coupled to the 8^{+} seniority isomer in the ^{A+1}Pb cores. The lowering of the 11/2^{-} states is ascribed to an increase of the πh_{11/2} proton effective single-particle energy as the second νg_{9/2} orbital is filled by neutrons, owing to a significant reduction of the proton-neutron monopole interaction between the πh_{11/2} and νg_{9/2} orbitals. The new ms isomers provide the first experimental observation of shell evolution in the almost unexplored N>126 nuclear region below doubly magic ^{208}Pb.

Ab initio valence-space in-medium similarity renormalization group calculations for neutron-rich P, Cl, and K isotopes* *Supported by the National Key R&D Program of China (2023YFA1606403), the National Natural Science Foundation of China (12205340, 12175281, 12347106, 12121005), the Natural Science Foundation of Gansu Province, China (22JR5RA123, 23JRRA614), the Strategic Priority Research Program of Chinese Academy of Sciences (XDB34000000), the Key Research

Neutron-rich P, Cl, and K isotopes, particularly those with neutron numbers of approximately , have attracted extensive experimental and theoretical interest. We utilize the ab initio valence-space in-medium similarity renormalization group approach, based on chiral nucleon-nucleon and three-nucleon forces, to investigate the exotic properties of these isotopes. Systematic calculations of the low-lying spectra are performed. A key finding is the level inversion between and states in odd-A isotopes, attributed to the inversion of and single-particle states. The ab initio calculations, which incorporate the three-nucleon forces, correlate closely with existing experimental data. Further calculations of effective proton single-particle energies provide deeper insights into the shell evolution for and sub-shells. Our results indicate that the three-body force plays important roles in the shell evolution for and sub-shells with neutron numbers ranging from 20 to 28. Additionally, systematic ab initio calculations are conducted for the low-lying spectra of odd-odd nuclei. The results correspond with experimental data and provide new insights for future research into these isotopes up to and beyond the drip line.

On the Statistical Mechanics of Mass Accommodation at Liquid-Vapor Interfaces.

We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and molecular dynamics simulations that are replete with them. In particular, we develop an effective single particle equation of motion capable of describing the physical processes that determine thermal and mass accommodation probabilities. The effective equation is parametrized with quantities that vary through space away from the liquid-vapor interface. Of particular importance in describing the early time dynamics is the spatially dependent friction, for which we propose a numerical scheme to evaluate from molecular simulation. Taken together with potentials of mean force computable with importance sampling methods, we illustrate how to compute the mass accommodation coefficient and residence time distribution. Throughout, we highlight the case of ozone adsorption in aqueous solutions and its dependence on electrolyte composition.

Quantum oscillations of the quasiparticle lifetime in a metal.

Following nearly a century of research, it remains a puzzle that the low-lying excitations of metals are remarkably well explained by effective single-particle theories of non-interacting bands1-4. The abundance of interactions in real materials raises the question of direct spectroscopic signatures of phenomena beyond effective single-particle, single-band behaviour. Here we report the identification of quantum oscillations (QOs) in the three-dimensional topological semimetal CoSi, which defy the standard description in two fundamental aspects. First, the oscillation frequency corresponds to the difference of semiclassical quasiparticle (QP) orbits of two bands, which are forbidden as half of the trajectory would oppose the Lorentz force. Second, the oscillations exist up to above 50 K, in strong contrast to all other oscillatory components, which vanish below a few kelvin. Our findings are in excellent agreement with generic model calculations of QOs of the QP lifetime (QPL). Because the only precondition for their existence is a nonlinear coupling of at least two electronic orbits, for example, owing to QP scattering on defects or collective excitations, such QOs of the QPL are generic for any metal featuring Landau quantization with several orbits. They are consistent with certain frequencies in topological semimetals5-9, unconventional superconductors10,11, rare-earth compounds12-14 and Rashba systems15, and permit to identify and gauge correlation phenomena, for example, in two-dimensional materials16,17 and multiband metals18.

Viscous dissipation in a gas of one-dimensional fermions with generic dispersion

A well-known feature of the classical monoatomic gas is that its bulk viscosity is strongly suppressed because the single-particle dispersion is quadratic. On the other hand, in condensed matter systems the effective single-particle dispersion is altered by lattice effects and interactions. In this work, we study the bulk viscosity of one-dimensional Fermi gases with generic energy-momentum dispersion relations. As an application, viscous dissipation arising from lattice effects is analyzed for the tight-binding model. In addition, we investigate how weak interactions affect the bulk viscosity. Finally, we discuss viscous dissipation in the regime in which the Fermi gas is not fully equilibrated, as can occur when the system is driven at frequencies that exceed the rate of fermion backscattering. In this case, the Fermi gas is described by three bulk viscosities, which we obtain for a generic single-particle dispersion.

Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions

Coulomb interactions play a crucial role in a wide array of processes in aqueous solutions but present conceptual and computational challenges to both theory and simulations. We review recent developments in an approach addressing these challenges─local molecular field (LMF) theory. LMF theory exploits an exact and physically suggestive separation of intermolecular Coulomb interactions into strong short-range and uniformly slowly varying long-range components. This allows us to accurately determine the averaged effects of the long-range components on the short-range structure using effective single particle fields and analytical corrections, greatly reducing the need for complex lattice summation techniques used in most standard approaches. The simplest use of these ideas in aqueous solutions leads to the short solvent (SS) model, where both solvent-solvent and solute-solvent Coulomb interactions have only short-range components. Here we use the SS model to give a simple description of pairing of nucleobases and biologically relevant ions in water.

Exploring the statically screenedG3W2correction to theGWself-energy: Charged excitations and total energies of finite systems

Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy ($G3W2$) to calculate a perturbative correction to the $GW$ self-energy. We use this correction to calculate total correlation energies of atoms, relative energies, as well as charged excitations of a wide range of molecular systems. We show that the second-order correction improves correlation energies with respect to the RPA and also improves relative energies for many, but not all considered systems. While the full $G3W2$ contribution does not give consistent improvements over $GW$, taking the average of $GW$ and $GW + G3W2$ generally gives excellent results. Improvements over quasiparticle self-consistent $GW$, which we show to give very accurate charged excitations in small and medium molecules by itself, are only minor. $G_0W_0$ quasiparticle energies evaluated with eigenvalue and orbitals from range-separated hybrids, however, are tremendously improved upon: The second-order corrected $G_0W_0$ outperforms all existing $GW$ methods for the systems considered herein and also does not come with substantially increased computational cost compared to $G_0W_0$ for systems with up to 100 atoms.

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties.

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most cases, the models rely on a description of atom-centered environments and are suitable to learn atomic properties or global observables that can be decomposed into atomic contributions. Many quantities that are relevant for quantum mechanical calculations, however-most notably the single-particle Hamiltonian matrix when written in an atomic orbital basis-are not associated with a single center, but with two (or more) atoms in the structure. We discuss a family of structural descriptors that generalize the very successful atom-centered density correlation features to the N-center case and show, in particular, how this construction can be applied to efficiently learn the matrix elements of the (effective) single-particle Hamiltonian written in an atom-centered orbital basis. These N-center features are fully equivariant-not only in terms of translations and rotations but also in terms of permutations of the indices associated with the atoms-and are suitable to construct symmetry-adapted machine-learning models of new classes of properties of molecules and materials.

β-decay half-lives of neutron-rich N=82,81 isotones by shell-model calculations

We perform large-scale shell-model calculations and successfully describe the low-lying spectra and half-lives of neutron-rich N = 82 and N = 81 isotones with Z = 42 − 49 in a unified way. Shell-model study shows that their Gamow-Teller strength distribution has a peak in the low-excitation energies, which significantly contributes to the half-lives. This peak is dominated by the ν0g7/2 → π0g9/2 transition and enhanced on the proton deficient side of these isotones due to the Pauli blocking effect and the change of the effective single-particle energy of the ν0g7/2 orbit.

Strong and almost strong modes of Floquet spin chains in Krylov subspaces

Integrable Floquet spin chains are known to host strong zero and $\pi$ modes which are boundary operators that respectively commute and anticommute with the Floquet unitary generating stroboscopic time-evolution, in addition to anticommuting with a discrete symmetry of the Floquet unitary. Thus the existence of strong modes imply a characteristic pairing structure of the full spectrum. Weak interactions modify the strong modes to almost strong modes that almost commute or anticommute with the Floquet unitary. Manifestations of strong and almost strong modes are presented in two different Krylov subspaces. One is a Krylov subspace obtained from a Lanczos iteration that maps the time-evolution generated by the Floquet Hamiltonian onto dynamics of a single particle on a fictitious chain with nearest neighbor hopping. The second is a Krylov subspace obtained from the Arnoldi iteration that maps the time-evolution generated directly by the Floquet unitary onto dynamics of a single particle on a fictitious chain with longer range hopping. While the former Krylov subspace is sensitive to the branch of the logarithm of the Floquet unitary, the latter obtained from the Arnoldi scheme is not. The effective single particle models in the Krylov subspace are discussed, and the topological properties of the Krylov chain that ensure stable $0$ and $\pi$ modes at the boundaries are highlighted. The role of interactions is discussed. Expressions for the lifetime of the almost strong modes are derived in terms of the parameters of the Krylov subspace, and are compared with exact diagonalization.

Measurement of Density and Shape for Single Black Carbon Aerosols in a Heavily Polluted Urban Area

Black carbon (BC) aerosol imposes adverse effects on atmospheric visibility, climate, and health. The particle density and morphology are often needed to investigate the mixing state and aging process of BC particles. A method, combining an aerodynamic aerosol classifier (AAC), a differential mobility analyzer (DMA), a single-particle soot photometer (SP2) and a single particle aerosol mass spectrometer (SPAMS), was developed to determine the density and dynamic shape factor (χ) of ambient BC particles with three different aerodynamic diameters (Da, 200 nm, 350 nm, and 500 nm) in Shanghai, China, a typical urban area. The BC particles were either classified as “BC-dominated particle” which is mainly made of black carbon or “BC-mixed particle” which is a mixture of both BC and non-BC substances. The results show that BC-dominated particles whose BC core mass (~2.2 fg) was almost equal to particle mass (~2.3 fg) were observed in particles with 200 nm Da. The morphology of these BC-dominated particles was near-spherical (χ ≈ 1.02), indicating that they had undergone rapid morphology modification from the initial highly irregular morphology to near-spherical shape. Most BC particles with 350 nm or 500 nm Da were BC-mixed particles. Combining the effective densities (1.62~1.77 g cm-3) and average single particle mass spectra of particle, the ammonium sulfate and ammonium nitrate were found to be the main secondary substances of these BC-mixed particles, indicating that condensation of inorganic species such as nitrates and sulfates could play a significant role in the aging process of fresh BC in Shanghai. Generally, the morphology and density information of single BC particle is crucial to identify the mixing state and aging process of BC aerosols.

Nuclear moments of germanium isotopes near N=40

Collinear laser spectroscopy measurements were performed on $^{69,71,73}$Ge isotopes ($Z = 32$) at ISOLDE-CERN. The hyperfine structure of the $4s^2 4p^2 \, ^3P_1 \rightarrow 4s^2 4p 5s \, ^3P_1^o$ transition of the germanium atom was probed with laser light of 269 nm, produced by combining the frequency-mixing and frequency-doubling techniques. The hyperfine fields for both atomic levels were calculated using state-of-the-art atomic relativistic Fock-space coupled-cluster calculations. A new $^{73}$Ge quadrupole moment was determined from these calculations and previously measured precision hyperfine parameters, yielding $Q_{\rm s}$ = $-$0.198(4) b, in excellent agreement with the literature value from molecular calculations. The moments of $^{69}$Ge have been revised: $\mu$ = +0.920(5) $\mu_{N}$ and $Q_{\rm s}$= +0.114(8) b, and those of $^{71}$Ge have been confirmed. The experimental moments around $N = 40$ are interpreted with large-scale shell-model calculations using the JUN45 interaction, revealing rather mixed wave function configurations, although their $g$-factors are lying close to the effective single-particle values. Through a comparison with neighboring isotones, the structural change from the single-particle nature of nickel to deformation in germanium is further investigated around $N = 40$.

Predictions of identification and production of new superheavy nuclei with Z=119 and 120

Effective single-particle potentials obtained from the established nonrelativistic nuclear energy density functional approach are incorporated into the microscopic-macroscopic method to calculate the ground-state shell corrections, mass excesses, and ${Q}_{\ensuremath{\alpha}}$ values for heaviest nuclei. The low-lying one-quasiparticle states are studied in the isotonic chains with neutron numbers $N=175$, 176, and 177. The isomeric states are discussed in the odd isotopes. The possible $\ensuremath{\alpha}$-decay chains of nuclei $^{295}119$ and $^{295,297}120$ are analyzed and compared with the available experimental data. The termination of the $\ensuremath{\alpha}$-decay chains by spontaneous fission is analyzed. The production cross sections are calculated for superheavy nuclei with $112\ensuremath{\le}Z\ensuremath{\le}120$ in the actinide-based complete fusion reactions with projectiles $^{48}\mathrm{Ca}, ^{48,50}\mathrm{Ti}, ^{54}\mathrm{Cr}, ^{58}\mathrm{Fe}$, and $^{64}\mathrm{Ni}$.

Experimental study of intruder components in light neutron-rich nuclei via single-nucleon transfer reaction

With the development of radioactive beam facilities, studies concerning the shell evolution of unstable nuclei have recently gained prominence. Intruder components, particularly s-wave intrusion, in the low-lying states of light neutron-rich nuclei near N=8 are of importance in the study of shell evolution. The use of single-nucleon transfer reactions in inverse kinematics has been a sensitive tool that can be used to quantitatively investigate the single-particle orbital component of selectively populated states. The spin-parity, spectroscopic factor (or single-particle strength), and effective single-particle energy can all be extracted from such reactions. These observables are often useful to explain the nature of shell evolution, and to constrain, check, and test the parameters used in nuclear structure models. In this article, the experimental studies of the intruder components in low-lying states of neutron-rich nuclei of He, Li, Be, B, and C isotopes using various single-nucleon transfer reactions are reviewed. The focus is laid on the precise determination of the intruder s-wave strength in low-lying states.

Study of the Shell Evolution Effect on the Nuclei around the 78Ni Core Structure

Study of the Shell Evolution Effect on the Nuclei around the 78Ni Core Structure

The effective single particle potential and the tadpole

The Energy Density Functional (EDF) theory is extremely successful within the effective force approach, noticeably the Skyrme or Gogny forces, in reproducing the nuclear binding energies and other nuclear properties along the whole mass table. The EDF is in this case represented formally as the Hartree-Fock (HF) mean field of an effective force, and the associated single particle states can be considered the eigenstates of the corresponding effective mean field. In general, the phenomenological single particle spectrum is not accurately reproduced. To overcome this difficulty one can improve the functional in order to incorporate in the mean field additional correlations in an effective way. In an alternative viable scheme one can introduce explicitly many-body correlations which affect the single particle motion at both dynamic and static levels. In particular, the particle-vibration coupling scheme modifies the positions of the individual single particle energies. In this case one also introduce the fragmentation of the single particle states, a feature that cannot be described at the mean field level. At the same time the so-introduced correlations modify the static single particle potential, and the single particle states that diagonalize the corresponding density matrix are not the orbitals of a mean field with occupation numbers 1 (occupied orbitals) and 0 (unoccupied orbitals) anymore. In this paper we show that both static and dynamic effects on the single particle motion can be introduced within a previously developed scheme, based on the conserving approximations, and that the static part can be identified with the so-called tadpole term introduced by Khodel in the self-consistent theory of finite Fermi systems. The treatment remains at the formal level, but we hope that several aspects of the particle-vibration coupling scheme will be clarified.

Spin-charge coupled transport in van der Waals systems with random tunneling

We study the electron and spin transport in a van der Waals system formed by one layer with strong spin-orbit coupling and a second layer without spin-orbit coupling, in the regime when the interlayer tunneling is random. We find that in the layer without intrinsic spin-orbit coupling spin-charge coupled transport can be induced by two distinct mechanisms. First, the gapless diffusion modes of the two isolated layers hybridize in the presence of tunneling, which constitutes a source of spin-charge coupled transport in the second layer. Second, the random tunneling introduces spin-orbit coupling in the effective disorder-averaged single-particle Hamiltonian of the second layer. This results in non-trivial spin transport and, for sufficiently strong tunneling, in spin-charge coupling. As an example, we consider a van der Waals system formed by a two-dimensional electron gas (2DEG)--such as graphene--and the surface of a topological insulator (TI) and show that the proximity of the TI induces a coupling of the spin and charge transport in the 2DEG. In addition, we show that such coupling can be tuned by varying the doping of the TI's surface. We then obtain, for a simple geometry, the current-induced non-equilibrium spin accumulation (Edelstein effect) caused in the 2DEG by the coupling of charge and spin transport.

Effective approach to impurity dynamics in one-dimensional trapped Bose gases

We investigate a temporal evolution of an impurity atom in a one-dimensional trapped Bose gas following a sudden change of the boson-impurity interaction strength. Our focus is on the effects of inhomogeneity due to the harmonic confinement. These effects can be described by an effective one-body model where both the mass and the spring constant are renormalized. This is in contrast to the classic renormalization, which addresses only the mass. We propose an effective single-particle Hamiltonian and apply the multilayer multiconfiguration time-dependent Hartree method for bosons to explore its validity. Numerical results suggest that the effective mass is smaller than the impurity mass, which means that it cannot straightforwardly be extracted from translationally invariant models.

Disordered Si:P nanostructures as switches and wires for nanodevices

Atomically precise placement of dopants in Si permits creating substitutional P nanowires by design. High-resolution images show that these wires are few atoms wide with some positioning disorder with respect to the substitutional Si structure sites. Disorder is expected to lead to electronic localization in one-dimensional (1D) - like structures. Experiments, however, report good transport properties in quasi-1D P nanoribbons. We investigate theoretically their electronic properties using an effective single-particle approach based on a linear combination of donor orbitals (LCDO), with a basis of six orbitals per donor site, thus keeping the ground state donor orbitals' oscillatory behavior due to interference among the states at the Si conduction band minima. Our model for the P positioning errors accounts for the presently achievable placement precision allowing to study the localization crossover. In addition, we show that a gate-like potential may control its conductance and localization length, suggesting the possible use of Si:P nanostructures as elements of quantum devices, such as nanoswitches and nanowires.

Incorporating self-consistent single-particle potentials into the microscopic-macroscopic method

Effective single-particle potentials obtained by self-consistent HFB calculations from the established non-relativistic and relativistic nuclear EDF approaches are incorporated into the microscopic-macroscopic method, a widely and successfully used approach for superheavy nuclei. We determine the Schrodinger-equivalent central and spin-orbit potentials incorporating effective mass effects. The method can be applied to non-relativistic and relativistic mean-fields. A parametrization in terms of the Wood-Saxon form is introduced to derive the proton and neutron potentials, appropriate for the microscopic-macroscopic method. As the first application, the extended microscopic-macroscopic approach is used to calculate the shell corrections in the heaviest nuclei. Constraints on parameters sets for central and spin-orbit potentials are derived for which the shell effects are amplified towards $ Z=120$ .