Lie symmetry

We examine the phase structure of the two-flavor Schwinger model as a function of the θ angle and the two masses, m_{1} and m_{2}. In particular, we find interesting effects at θ=π: along the SU(2)-invariant line m_{1}=m_{2}=m, in the regime where m is much smaller than the charge g, the theory undergoes logarithmic renormalization group flow of the Berezinskii-Kosterlitz-Thouless type. As a result, dimensional transmutation takes place, leading to a nonperturbatively small mass gap ∼e^{-Ag^{2}/m^{2}}...

ConspectusThe encapsulation of ions into macro(bi)cyclic hosts lies at the core of supramolecular chemistry. While chemically inert hosts such as crown ethers (synthesis) and cyclodextrins (Febreze) have enabled real-world applications, there is a wider and accelerating trend toward functional molecules and materials that are stimuli-responsive, degradable, or recyclable. To endow supramolecular hosts with these properties, a deviation from ether C-O bonds is required, and functional groups that engage in equilibrium reactions under relatively mild conditions are needed...

Molecules that violate Hund's rule and possess negative singlet-triplet gaps (Δ E ST ) have been actively studied for their potential usage in organic light emitting diodes without the need for thermal activation. However, the weak oscillator strength from the symmetry of such molecules has been recognized as their shortcoming for their application in optoelectronic devices. A group of molecules with a common structural motif involving the original molecule with an inverted gap having branches consisting of conjugated molecules of varied structures and extent of conjugation have been predicted to have desirable oscillator strength, but only few detailed and comprehensive studies regarding the form of excited states and the reason behind the improved oscillator strength have been carried out...

The validity of the ergodic hypothesis in quantum systems can be rephrased in the form of the eigenstate thermalization hypothesis (ETH), a set of statistical properties for the matrix elements of local observables in energy eigenstates, which is expected to hold in any ergodic system. We test the ETH in a nonintegrable model of relativistic quantum field theory (QFT) using the numerical method of Hamiltonian truncation in combination with analytical arguments based on Lorentz symmetry and renormalization group theory...

Creating the next generation of quantum systems requires control and tunability, which are key features of molecules. To design these systems, one must consider the ground-state and excited-state manifolds. One class of systems with promise for quantum sensing applications, which require water solubility, are d8 Ni2+ ions in octahedral symmetry. Yet, most Ni2+ complexes feature large zero-field splitting, precluding manipulation by commercial microwave sources due to the relatively large spin-orbit coupling constant of Ni2+ (630 cm-1 )...

Photodetachment spectra of anionic species provide significant insights into the energies and nature of ground and excited states of both the anion and resultant neutral molecules. Direct detachment of the excess electron to the continuum may occur via formally allowed or forbidden transitions (perhaps as the result of intensity borrowing through vibronic coupling). However, alternate indirect pathways are also possible and often overlooked. Here, we report a two-dimensional photoelectron spectral study, combined with correlated electronic structure calculations, to elucidate the nature of photodetachment from NiO2-...

The key challenge of spin-orbit torque applications lies in exploring an excellent spin source capable of generating out-of-plane spins while exhibiting high spin Hall conductivity. Here we combine PtTe2 for high spin conductivity and WTe2 for low crystal symmetry to satisfy the above requirements. The PtTe2 /WTe2 bilayers exhibit a high in-plane spin Hall conductivity σs,y  ≈ 2.32 × 105  × ħ/2e Ω-1  m-1 and out-of-plane spin Hall conductivity σs,z  ≈ 0...

The photochemical isomerization and nonradiative decay processes of hexafluorobenzene (HFB) were investigated theoretically to gain insights into its photochemical mechanism and the perfluoro effect. A complete mechanistic scheme is presented through the characterization of all the possible minima and transition states of the S0 , S1 , and S2 states at the CASPT2/6-311G**//CAS(6,7)/6-31G* level. On the S0 potential energy surface, HFB could isomerize to three different products [Dewar-HFB (S0 -P1 ), benzvalene-HFB (S0 -P2 ), and fulvene-HFB (S0 -P3 )]...

The photovoltaic effect lies at the heart of eco-friendly energy harvesting. However, the conversion efficiency of traditional photovoltaic effect utilizing the built-in electric effect in p-n junctions is restricted by the Shockley-Queisser limit. Alternatively, intrinsic/bulk photovoltaic effect (IPVE/BPVE), a second-order nonlinear optoelectronic effect arising from the broken inversion symmetry of crystalline structure, can overcome this theoretical limit. Here, we uncover giant and robust IPVE in one-dimensional (1D) van der Waals (vdW) grain boundaries (GBs) in a layered semiconductor, ReS2 ...

Scar eigenstates in a many-body system refers to a small subset of non-thermal finite energy density eigenstates embedded into an otherwise thermal spectrum. This novel non-thermal behaviour has been seen in recent experiments simulating a one-dimensional PXP model with a kinetically-constrained local Hilbert space realized by a chain of Rydberg atoms. We probe these small sets of special eigenstates starting from particular initial states by computing the spread complexity associated to time evolution of the PXP hamiltonian...

Recently, the bilayer perovskite nickelate La_{3}Ni_{2}O_{7} has been reported to show evidence of high-temperature superconductivity (SC) under a moderate pressure of about 14 GPa. To investigate the superconducting mechanism, pairing symmetry, and the role of apical-oxygen deficiencies in this material, we perform a random-phase approximation based study on a bilayer model consisting of the d_{x^{2}-y^{2}} and d_{3z^{2}-r^{2}} orbitals of Ni atoms in both the pristine crystal and the crystal with apical-oxygen deficiencies...

This work reports an investigation of the second-order NLO properties of two isomer series of X-shaped pyrazine derivatives, by means of HRS measurements and DFT calculations. The systems differ in the relative position of the donor and acceptor substituents with respect to the axis formed by the nitrogen atoms of the central pyrazine ring. Although the magnitude of the second harmonic signal is similar, HRS measurements revealed that the anisotropy of the NLO response strongly differs in the two chromophore series, the one of the 2,3-isomers being strikingly dipolar, while the one of the 2,6-isomers is mostly octupolar...

BACKGROUND: Francis Crick's central dogma provides a residue-by-residue mechanistic explanation of the flow of genetic information in living systems. However, this principle may not be sufficient for explaining how random mutations cause continuous variation of quantitative highly polygenic complex traits. Chargaff's second parity rule (CSPR), also referred to as intrastrand DNA symmetry, defined as near-exact equalities G ≈ C and A ≈ T within a single DNA strand, is a statistical property of cellular genomes...

This paper presents an extensive ab initio investigation of the electronic properties and elastic collisions of charged diatomic systems FrLi+ and FrNa+ . We employ an accurate ab initio approach using nonempirical pseudopotentials for Li+ , Na+ , and Fr+ cores. We calculate the potential energy curves of the ground state and low-lying excited states of 2 Σ+ , 2 Π, and 2 Δ symmetries, identifying and interpreting avoided crossings between higher 2 Σ+ and 2 Π states. The spectroscopic parameters, transition dipole moments, and vibrational energies associated with 1-32 Σ+ states are calculated, along with the radiative lifetimes of the vibrational states trapped in the 22 Σ+ state...

Charge transfer (CT) is key for molecular photonics, governing the optical properties of chromophores comprising electron-rich and electron-deficient components. In photoexcited dyes with an acceptor-donor-acceptor or donor-acceptor-donor architecture, CT breaks their quadrupolar symmetry and yields dipolar structures manifesting pronounced solvatochromism. Herein, we explore the effects of electronic coupling through biaryl linkers on the excited-state symmetry breaking of such hybrid dyes composed of an electron-rich core, i...

Published magnetic data for LaCoO3 are successfully analyzed with coexisting 5D and low-spin (LS) cobalt states. Energy levels of the two states are derived in analytic forms. To this end, fictitious orbital angular momentum l of magnitude one defines the Gsmms5 (5D) state. Our Hamiltonian includes the spin-orbit interaction, and a cubic crystal field embellished by a trigonal distortion 9B20(lz2- 2⁄3) - 80B40(lz2- 9⁄10). A singlet ground state with an energy gap to the first excited doublet is realized for certain values of the parameters...

BACKGROUND: Microsatellites or simple sequence repeats (SSR) consist of 1-6 nucleotide motifs of DNA or RNA which are ubiquitously present in tandem repeated sequences across genome in viruses: prokaryotes and eukaryotes. They may be localized to both the coding and non-coding regions. SSRs play an important role in replication, gene regulation, transcription, and protein function. The Caliciviridae (CLV) family of viruses have ss-RNA, non-enveloped, icosahedral symmetry 27-35 nm in diameter in size...

Heptazine-based materials have recently emerged as a promising motif for thermally activated delayed fluorescence, as their near-zero or negative singlet-triplet energy gaps enable extremely fast reverse intersystem crossing (rISC) rates. Another method for achieving a high rate of rISC is through the use of highly symmetric emitters, which benefit from energy-level degeneracies and a high density of states. Here, we investigate the effect of combining these two design strategies on the excited-state dynamics of C3 -symmetric emitters containing heptazine cores...

A series of oligothiophene bis(dioxolene) complexes, SQ-Th n -SQ (SQ = S = ½TpCum,Me ZnII (3- tert -butyl-orthosemiquinonate); TpCum,Me = tris(5-cumenyl-3-methylpyrazolyl)borate anion) have been synthesized, structurally characterized, and studied as a function of the number of thiophene bridging units, n ( n = 0-3) using a combination of variable-temperature (VT) electronic absorption and EPR spectroscopies, and VT magnetic susceptibility measurements. The thiophene bridge bond lengths determined by X-ray crystallography display dramatic differences across the SQ-Th n -SQ series...

In the title compound, C51 H58 O10 ·C4 H8 Br2 , both the host and guest are completed by crystallographic twofold symmetry (one carbon atom of the host lies on the rotation axis). The penta-gonal-shaped macrocycle has a pair of butene-oxy substituents on one of its faces and one mol-ecule of 1,4-di-bromo-butane is encapsulated within the cavity of the pillararene, forming a 1:1 inclusion complex. The terminal alkene parts, which project outwards from the pillararene ring, exhibit positional disorder over two sets of sites in a 0...