Ground State Research Articles

Metastability of Repulsive Bose–Einstein Condensate in a Finite Trap and Instability of Ground State Energies

Metastability of Repulsive Bose–Einstein Condensate in a Finite Trap and Instability of Ground State Energies

Electronic and vibrational properties of MgCu2O3

AbstractThe vibrational properties of orthorhombic MgCu2O3 compound have been investigated within the framework of the density functional perturbation theory (DFPT) as well as experimentally, to validate the computational results. MgCu2O3 was synthesized by solid‐state reaction and characterized by synchrotron‐based X‐ray diffraction, Raman spectroscopy, and Fourier transform infrared spectroscopy. The DFT + U‐based first principle calculations were performed to obtain the correct electronic ground state and the band structure of this compound. The same DFT + U methodology was employed along with DFPT calculations for obtaining vibrational properties: phonon density of states and phonon band structure. The atomic vibrations for each mode were also analyzed, and the Raman and the IR active modes are identified. Experimentally observed Raman and infrared (IR) spectra agree well with the computed ones.

A study of U-isotope ground state properties with Covariant Energy Density Functional

Abstract In this paper we have systematically analyzed the ground state of uranium isotopes from 225 to 240. In our calculations, we used the covariant energy density functional of density dependent meson exchange interaction (DD-ME2) with separable pairing interaction (TMR). Using the multiple deformation constraint, we calculate the potential energy surface (PES) of the uranium isotopes for
both even-even and even-odd nuclei with quadrupole and octupole deformation. By comparison with experimental data and Hartree-Fock-Bogoliubov calculations with Gogny D1S, the ground state of the uranium isotopes is always preferred to reflection-asymmetric deformation with our calculation.

Photochemical Mechanisms of Hydroxyquinoline Benzimidazole: Insights from Electronic Structure Calculations and Nonadiabatic Dynamics Simulations.

Excited-state intramolecular double proton transfer (ESIDPT) has received much attention because of its widespread existence in the life reactions of living organisms, and materials with this property are significant for their special luminescent properties. In this work, the complete active space self-consistent field (CASSCF) and OM2/multireference configuration interaction (OM2/MRCI) methods have been employed to study the static electronic structure calculations of the photochemistry and the possibility of ESIDPT process of hydroxyquinoline benzimidazole (HQB) molecule, along with the nonadiabatic dynamics simulations. The computational results show that the HQB molecule is relaxed to the S1-ENOL minimum after being excited to the Franck-Condon point in the S1 state. Subsequently, during the nonadiabatic deactivation process, the OH···N proton transfer and the twisting of benzimidazole occur before arriving at the single proton transfer conical intersection S1S0-KETO. Finally, the system can either return to the initial ground-state structure S0-ENOL or to the single proton transfer ground-state structure S0-KETO, both of which have almost the same probability. The dynamics simulations also show that no double proton transfer occurs. The excited-state lifetime of HQB is fitted to 1.1 ps, and only 64% of the dynamic trajectories return to the ground state within the 2.0 ps simulation time. We hope the detailed reaction mechanism of the HQB molecule will provide new insights into similar systems.

Stable π-Extended Thio[7]helicene-Based Diradical with Predominant Through-Space Spin-Spin Coupling.

In this work, a novel π-extended thio[7]helicene scaffold was synthesized, where the α-position of the thiophene unit could be functionalized with bulky phenoxy radicals after considerable synthetic attempts. This open-shell helical diradical, ET7H-R, possesses high stability in the air, nontrivial π conjugation, persistent chirality, and a high diradical character (y0 of 0.998). The key feature is a predominant through-space spin-spin coupling (TSC) between two radicals at the helical terminals. Variable-temperature continuous-wave electron spin resonance (cw-ESR) and superconducting quantum interference device (SQUID) magnetometry in the solid state reveal a singlet ground state with a nearly degenerate triplet state of ET7H-R. These results highlight the significance of a stable helical diradicaloid as a promising platform for investigating intramolecular TSCs.

Full Dynamical and Ab Initio Investigation of the Electron Transfer-Mediated Decay Mechanism of He+ in the Presence of Heavier Alkali Dimers.

We have studied the electron transfer-mediated decay (ETMD) process for the 1s ionized state of the He atom in the presence of a heavier alkali homonuclear dimer (Na2, K2, and Rb2) as well as heteronuclear dimer (LiNa, NaK, and KRb). In our computation, we have considered all the alkali dimers being in the singlet electronic ground state. The electron transfer from the alkali dimer to He (1s-1) leads to the emission of another electron from the alkali dimer into the continuum. We have investigated the impact of the distance of the He atom from the center of mass of the alkali dimer on the ETMD decay width. We also performed the Born-Oppenheimer molecular dynamics simulation to understand the impact of nuclear dynamics on the ETMD process.

Induced quantum magnetism in crystalline electric field singlet ground state models: Thermodynamics and excitations

Induced quantum magnetism in crystalline electric field singlet ground state models: Thermodynamics and excitations

Tunnelling to holographic traversable wormholes

We study nonperturbative effects of quantum gravity in a system consisting of a coupled pair of holographic CFTs. The AdS_44/CFT_33 system has three possible ground states: two copies of empty AdS, a pair of extremal AdS black holes, and an eternal AdS traversable wormhole. We give a recipe for calculating transition rates via gravitational instantons and test it by calculating the emission rate of radiation shells from a black hole. We calculate the nucleation rate of a traversable wormhole between a pair of AdS-RN black holes in the canonical and microcanonical ensembles. Our results give predictions of nonpertubative quantum gravity that can be tested in a holographic simulation.

Prospective Optical Lattice Clocks in Neutral Atoms with Hyperfine Structure

Optical lattice clocks combine the accuracy and stability required for next-generation frequency standards. At the heart of these clocks are carefully engineered optical lattices tuned to a wavelength where the differential AC Stark shift between ground and excited states vanishes—the so called ‘magic’ wavelength. To date, only alkaline-earth-like atoms utilizing clock transitions with total electronic angular momentum J=0 have successfully realized these magic wavelength optical lattices at the level necessary for state-of-the-art clock operation. In this article, we discuss two additional types of clock transitions utilizing states with J≠0, leveraging hyperfine structure to satisfy the necessary requirements for controlling lattice-induced light shifts. We propose realizing (i) clock transitions between same-parity clock states with total angular momentum F=0 and (ii) M1/E2 clock transitions between a state with F=0 and a second state with J=1/2, mF=0. We present atomic species which fulfill these requirements before giving a detailed discussion of both manganese and copper, demonstrating how these transitions provide the necessary suppression of fine structure-induced vector and tensor lattice light shifts for clock operations. Such realization of alternative optical lattice clocks promises to provide a rich variety of new atomic species for neutral atom clock operation, with applications from many-body physics to searches for new physics.

Does Mn2+-Mn2+ Spin-Exchange Interaction Involve Mn2+ Luminescence of Mn2+-Doped/Concentrated Materials?

Mn2+-doped luminescent quantum dots play a vital role in the fields of optoelectronic materials and devices. The presence of five unpaired d electrons in Mn2+ ions facilitates spin-exchange interactions, profoundly influencing the spin state of the exciton and thereby impacting the optical behaviors. However, the involvement and specific effects of spin-exchange interactions on optical properties of Mn2+ in insulating bulk phosphors remain a subject of controversy, attributed to the scarcity of solid evidence and the interference of various factors. In this Perspective, we delve into the fundamentals and recent advancements concerning the Mn2+-Mn2+ spin-exchange interaction in Mn2+ luminescent materials. The discussion encompasses various aspects, such as types of magnetic coupling, the coupling mechanism in optical ground state and excited state, as well as effective measures for verification. This Perspective underscores the existing knowledge gaps in Mn2+-doped bulk phosphors, highlighting significant opportunities for further exploration and advancement in both fundamental and applied research within this domain.

Surface Vibrations of Bubble-like Superheavy Nuclei

The shape vibrations of a superheavy nucleus with a complete (bubble) or a partially (semi-bubble) depleted density in its central region and sharp-edge inner and outer surfaces are investigated in the frame of the Liquid-Drop Model. The quadrupole oscillations of the two existing surfaces are coupled in both velocity and coordinate and, upon decoupling, a low-energy and a high-energy component are predicted. The electric transition probabilities are estimated for the decay of the low-lying mode first 2+ state to the ground state for the entire range of the radius and density of the depleted core.

Matrix‐Product State Approach to the Generalized Nuclear Pairing Hamiltonian

AbstractIt is shown that from the point of view of the generalized pairing Hamiltonian, the atomic nucleus is a system with small entanglement and can thus be described efficiently using a 1D tensor network (matrix‐product state) despite the presence of long‐range interactions. The ground state can be obtained using the density‐matrix renormalization group (DMRG) algorithm, which is accurate up to machine precision even for large nuclei, is numerically as cheap as the widely used Bardeen‐Cooper‐Schrieffer (BCS) approach, and does not suffer from any mean‐field artifacts. This framework is applied to compute the even‐odd mass differences of all known lead isotopes from to in a very large configuration space of 13 shells between the neutron magic numbers 82 and 184 (i.e., two major shells) and find good agreement with the experiment. Pairing with non‐zero angular momentum is also considered and the lowest excited states in the full configuration space of one major shell is determined, which is demonstrated for the , isotones. To demonstrate the capabilities of the method beyond low‐lying excitations, the first 100 excited states of with singlet pairing and the two‐neutron removal spectral function of are calculated, which relate to a two‐neutron pickup experiment.

Ultrafast Spectroscopy under Vibrational Strong Coupling in Diphenylphosphoryl Azide.

Strong coupling of cavity photons and molecular vibrations creates vibrational polaritons that have been shown to modify chemical reactivity and alter material properties. While ultrafast spectroscopy of vibrational polaritons has been performed intensively in metal complexes, ultrafast dynamics in vibrationally strongly coupled organic molecules remain unexplored. Here, we report ultrafast pump-probe measurement and two-dimensional infrared spectroscopy in diphenylphosphoryl azide under vibrational strong coupling. Early time oscillatory structures indicate coherent energy exchange between the two polariton modes, which decays in ∼2 ps. We observe a large transient absorptive feature around the lower polariton, which can be explained by the overlapped excited-state absorption and derivative-shaped structures around the lower and upper polaritons. The latter feature is explained by the Rabi splitting contraction, which is ascribed to a reduced population in the ground state. These results reassure the previously reported spectroscopic theory to describe nonlinear spectroscopy of vibrational polaritons. We have also noticed the influence of the complicated layer structure of the cavity mirrors. The penetration of the electric field distribution into the layered structure of the dielectric-mirror cavities can significantly affect the Rabi splitting and the decay time constant of polaritonic systems.

Static axion stars revisited

We consider static solutions to the spherically symmetric Einstein-scalar field systems with an axion potential known as axion stars, originally described by Guerra et al., JCAP (2019, 09 (09)). We construct numerically families of axion stars in the ground state, for different values of the decay constant fa. It is shown that the existence diagram becomes richer than the mini-boson star case, and several regions of stability appear as the value of fa decreases, yielding to more massive configurations with larger compactness. Some intrinsic properties, such as isotropy and compactness of such stars, are also discussed. Finally, we describe the motion of test particles around these objects.

Supervised learning study on ground classification and state recognition of agricultural robots based on multi-source vibration data fusion

In agricultural environments, recognizing the walking ground and state of tracked mobile robots is a complex and challenging task, influenced by clay conditions and other external environmental disturbances. Therefore, this paper proposes a novel data processing method and efficient classifier. Firstly, the noise signals on the left and right sides of the collected robot are averaged, and a time-wavelet-time domain transformation is performed using the Mallat algorithm to achieve nonlinear enhancement of data features and signal denoising. Secondly, the Gramian Angular Summation Fields (GASF) is introduced to transform sequence data into single-channel images, capturing the periodicity and similarity of time series. Next, the images of three sets of sequences are stacked in the channel dimension in RGB format, thus achieving feature fusion of multi-source data. Finally, a supervised learning classifier named Attention-fused Residual Convolutional Neural Network (ANR-CNN) is proposed. Here, the combination of channel and spatial attention mechanisms captures important features in the feature map in both channel and spatial dimensions. The convolutional residual structure enhances feature transmission, improving the model's classification accuracy. Experimental results demonstrate that the proposed data augmentation method effectively enhances model performance, and the classification accuracy of ANR-CNN reaches 92.35%. This implies accurate recognition of the walking ground and state of tracked mobile robots in agricultural environments.

Wide temperature span and giant refrigeration capacity magnetic refrigeration materials for hydrogen liquefaction

Based on theoretical calculations and experiments, the crystal structure, electronic structure, magnetism, and magnetocaloric effect (MCE) of the Ho5B2C5 compound have been systematically investigated. The Ho5B2C5 compound with a typical metallic nature was found to crystallize in a tetragonal structure belonging to space group P4/ncc (No. 130), and its magnetic ground state was identified as ferromagnetic (FM) ordering based on theoretical and experimental results. Additionally, a second-order magnetic phase transition from FM to paramagnetic around approximately 27 K was observed in the Ho5B2C5 compound, resulting in a large MCE. Under varying magnetic fields (ΔH) from 0 to 7 T, the maximum magnetic entropy change (−ΔSMmax), refrigeration capacity (RC), and δTFWHM are 21.3 J/kg K, 1001.6 J/kg, and 60.2 K (a wide temperature range from 15.2 to 75.4 K), respectively. The outstanding MCE performance of the Ho5B2C5 compound is expected to facilitate the progress of magnetic refrigeration for hydrogen liquefaction.

Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry.

Terthiophene derivatives attract interest due to their prospective applications in optoelectronic or sensor devices. Due to their nontoxicity they can be considered as suitable candidates in biological applications. Supramolecular organization of the matter is one of the most interesting topics in contemporary materials science. Amphiphilic chromophores based on substituted terthiophenes are capable of self-assembly into supramolecular architectures. In this work, we aim at simulation of the spectral properties of terthiophene with oligo(ethylene oxide) substituents by the methods of quantum chemistry and molecular dynamics (MD). The potential energy surface (PES) of this molecule was determined by the methods of density functional theory (DFT) for the ground state and time-dependent density-functional theory (TD-DFT) for the excited state. MD simulations in water than revealed the most frequented molecular conformations in both these states. Absorption and fluorescence spectra were determined for all these conformations, including the surrounding water molecules, using TD-DFT and averaged over the conformation space to obtain the final absorption and fluorescence spectrum. The calculated spectra were compared with their experimental counterparts and the differences were discussed in context of the supramolecular structure revealed by confocal microscopy. In spite of its simplicity, this approach provides a satisfactory approximation of absorption and fluorescent spectra of these molecules obtained by computational methods.

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Phase Approximation Calculations.

We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV-) and silicon-vacancy (SiV0) centers in diamond and the divacancy center (VV0) in 4H silicon carbide, with errors of ±0.2 eV compared with experimental values. Starting from the (N + 2)-electron ground state calculated with density functional theory (DFT), the ppRPA excitation energies of the N-electron system are calculated as the differences between the two-electron removal energies of the (N + 2)-electron system. We demonstrate that the ppRPA excitation energies converge rapidly with a few hundred canonical active-space orbitals. We also show that active-space ppRPA has weak DFT starting-point dependence and is significantly cheaper than the corresponding ground-state DFT calculation. This work establishes ppRPA as an accurate and low-cost tool for investigating excited-state properties of point defects and opens up new opportunities for applications of ppRPA to periodic bulk materials.

Ground states of one-dimensional dipolar lattice bosons at unit filling

Ground states of one-dimensional dipolar lattice bosons at unit filling

Pressure‐Induced Superconductivity and Structure Phase Transition in SnAs‐Based Zintl Compound SrSn2As2

AbstractLayered SnAs‐based Zintl compounds exhibit a distinctive electronic structure, igniting extensive research efforts in areas of superconductivity, topological insulators, and quantum magnetism. In this paper, the crystal structures and electronic properties of the Zintl compound SrSn2As2 upon compression are systematically investigated. Pressure‐induced superconductivity is observed in SrSn2As2 with a nonmonotonic evolution of superconducting transition temperature Tc. Theoretical calculations together with high‐pressure synchrotron X‐ray diffraction and Raman spectroscopy have identified that SrSn2As2 undergoes a structural transformation from a rhombohedral Rm phase to the monoclinic C2/m phase. Beyond 28.3 GPa, Tc is suppressed due to a reduction of the density of state (DOS) at the Fermi level. The discovery of pressure‐induced superconductivity, accompanied by structural transitions in SrSn2As2, greatly expands the physical properties of layered SnAs‐based compounds and provides new ground states upon compression.