History of the development of the Half-Projected Hartree-Fock method. Application to the calculation of excited states of the same symmetry as the ground state

Spin projected wave functions are known as generalizations of the Hartree-Fock wave function. Among them, the Half-Projected Hartree-Fock (HPHF) model represents a good compromise between the restricted (RHF) and unrestricted (UHF) Hartree-Fock methods. The HPHF wave function is a nearly pure wave function of spin and recovers a small part of the spin correlation energy. This paper reviews the history of the HPHF theory, not only from the conceptual point of view but also providing a compilation of the publications of this method over the years until now. In addition, the extension of the HPHF method to the calculation of non-orthogonal excited states to the ground state will be treated. The variational collapse during the calculation of singlet excited states with the same symmetry as the ground state is avoided by orthogonalizing the excited orbital to the corresponding occupied orbital. As an example, the potential energy surface of the S0 ground and 1S1(n, π∗) first excited state of the formic acid HCOOH are calculated. Formic acid exhibits complex energy surfaces with respect two large amplitude motions, the torsional rotation of the O-H group and the waving out-of-plane angle of the H atom. In the excited state, the molecule adopts a pyramidal structure. The obtained energy results are fitted to curves that can be used for the calculation of the theoretical spectrum.

Connecting Complex Electronic Pattern Formation to Critical Exponents

Scanning probes reveal complex, inhomogeneous patterns on the surface of many condensed matter systems. In some cases, the patterns form self-similar, fractal geometric clusters. In this paper, we advance the theory of criticality as it pertains to those geometric clusters (defined as connected sets of nearest-neighbor aligned spins) in the context of Ising models. We show how data from surface probes can be used to distinguish whether electronic patterns observed at the surface of a material are confined to the surface, or whether the patterns originate in the bulk. Whereas thermodynamic critical exponents are derived from the behavior of Fortuin–Kasteleyn (FK) clusters, critical exponents can be similarly defined for geometric clusters. We find that these geometric critical exponents are not only distinct numerically from the thermodynamic and uncorrelated percolation exponents, but that they separately satisfy scaling relations at the critical fixed points discussed in the text. We furthermore find that the two-dimensional (2D) cross-sections of geometric clusters in the three-dimensional (3D) Ising model display critical scaling behavior at the bulk phase transition temperature. In particular, we show that when considered on a 2D slice of a 3D system, the pair connectivity function familiar from percolation theory displays more robust critical behavior than the spin-spin correlation function, and we calculate the corresponding critical exponent. We discuss the implications of these two distinct length scales in Ising models. We also calculate the pair connectivity exponent in the clean 2D case. These results extend the theory of geometric criticality in the clean Ising universality classes, and facilitate the broad application of geometric cluster analysis techniques to maximize the information that can be extracted from scanning image probe data in condensed matter systems.

Probing the spin correlations of $$t{\bar{t}} $$ production at NLO QCD+EW

In this work we investigate the NLO QCD+EW corrections to the top quark pair production and their effects on the spin correlation coefficients and asymmetries at fixed-order top quark pair production and LO decay in the dilepton channel, within the narrow-width approximation. The spin correlations are implicitly measured through the lepton kinematics. Moreover we study the EW effects to the leptonic differential distributions. We find that the EW corrections to the $$t {\bar{t}}$$ t t ¯ production are within the NLO QCD theoretical uncertainties for the spin correlation coefficients and the leptonic asymmetries. On the other hand, for the differential distributions we find that the EW corrections exceed the NLO QCD scale uncertainty band in the high rapidity regimes and are of the order of the NLO QCD scale uncertainty in the case of invariant mass and transverse momentum distributions.

Lepton-Antineutrino Entanglement and Chiral Oscillations

Dirac bispinors belong to an irreducible representation of the complete Lorentz group, which includes parity as a symmetry yielding two intrinsic discrete degrees of freedom: chirality and spin. For massive particles, chirality is not dynamically conserved, which leads to chiral oscillations. In this contribution, we describe the effects of this intrinsic structure of Dirac bispinors on the quantum entanglement encoded in a lepton-antineutrino pair. We consider that the pair is generated through weak interactions, which are intrinsically chiral , such that in the initial state the lepton and the antineutrino have definite chirality but their spins are entangled. We show that chiral oscillations induce spin entanglement oscillations and redistribute the spin entanglement to chirality-spin correlations. Such a phenomenon is prominent if the momentum of the lepton is comparable with or smaller than its mass. We further show that a Bell-like spin observable exhibits the same behavior of the spin entanglement. Such correlations do not require the knowledge of the full density matrix. Our results show novel effects of the intrinsic bispinor structure and can be used as a basis for designing experiments to probe chiral oscillations via spin correlation measurements.

Spin correlations in final-state parton showers and jet observables

As part of a programme to develop parton showers with controlled logarithmic accuracy, we consider the question of collinear spin correlations within the PanScales family of parton showers. We adapt the well-known Collins–Knowles spin-correlation algorithm to PanScales antenna and dipole showers, using an approach with similarities to that taken by Richardson and Webster. To study the impact of spin correlations, we develop Lund-declustering based observables that are sensitive to spin-correlation effects both within and between jets and extend the MicroJets collinear single-logarithmic resummation code to include spin correlations. Together with a 3-point energy correlation observable proposed recently by Chen, Moult and Zhu, this provides a powerful set of constraints for validating the logarithmic accuracy of our shower results. The new observables and their resummation further open the pathway to phenomenological studies of these important quantum mechanical effects.

Dimensional reduction by geometrical frustration in a cubic antiferromagnet composed of tetrahedral clusters

Dimensionality is a critical factor in determining the properties of solids and is an apparent built-in character of the crystal structure. However, it can be an emergent and tunable property in geometrically frustrated spin systems. Here, we study the spin dynamics of the tetrahedral cluster antiferromagnet, pharmacosiderite, via muon spin resonance and neutron scattering. We find that the spin correlation exhibits a two-dimensional characteristic despite the isotropic connectivity of tetrahedral clusters made of spin 5/2 Fe3+ ions in the three-dimensional cubic crystal, which we ascribe to two-dimensionalisation by geometrical frustration based on spin wave calculations. Moreover, we suggest that even one-dimensionalisation occurs in the decoupled layers, generating low-energy and one-dimensional excitation modes, causing large spin fluctuation in the classical spin system. Pharmacosiderite facilitates studying the emergence of low-dimensionality and manipulating anisotropic responses arising from the dimensionality using an external magnetic field.

Quenching of Isovector and Isoscalar Spin-M1 Excitation Strengths in N = Z Nuclei

Spin-M1 excitations of nuclei are important for describing neutrino reactions in supernovae or in neutrino detectors since they are allowed transitions mediated by neutral current neutrino interactions. The spin-M1 excitation strength distributions in self-conjugate N=Z nuclei were studied by proton inelastic scattering at forward angles for each of isovector and isoscalar excitations as reported in H. Matsubara et al., Phys. Rev. Lett. 115, 102501 (2015). The experiment was carried out at the Research Center for Nuclear Physics, Osaka University, employing a proton beam at 295 MeV and the high-resolution spectrometer Grand Raiden. The measured cross-section of each excited state was converted to the squared nuclear matrix elements of spin-M1 transitions by applying a unit cross-section method. Comparison with predictions by a shell-model has revealed that isoscalar spin-M1 strengths are not quenched from the prediction although isovector spin-M1 strengths are quenched similarly with Gamow-Teller strengths in charged-current reactions. This finding hints at an important origin of the quenching of the strength relevant to neutrino scattering, that is, the proton-neutron spin-spin correlation in the ground state of the target nucleus. In this manuscript we present the details of the unit cross-section method used in the data analysis and discuss the consistency between the quenching of the isoscalar magnetic moments and that of the isoscalar spin-M1 strengths.

MANIFESTATION OF AN EXCITED ELECTRON IN e⁺e¯ → γγ REACTION

The differential cross section and some polarization observables have been calculated for the e⁺e¯ → γγ reaction taking into account the contribution of the excited electron. The spin correlation coefficients were calculated for the case when both beams are polarized. We consider two approaches for the excited electron contribution: the eу → γγ contact interaction and the exchange of the excited electron in t- and u-channels. Numerical estimations are given for the excited electron contribution to the differential cross section and spin correlation coefficients for vari-ous values of the electron beam energy and excited electron mass.

Site-Monotonicity Properties for Reflection Positive Measures with Applications to Quantum Spin Systems

We consider a general statistical mechanics model on a product of local spaces and prove that, if the corresponding measure is reflection positive, then several site-monotonicity properties for the two-point function hold. As an application, we derive site-monotonicity properties for the spin–spin correlation of the quantum Heisenberg antiferromagnet and XY model, we prove that spin-spin correlations are point-wise uniformly positive on vertices with all odd coordinates—improving previous positivity results which hold for the Cesàro sum. We also derive site-monotonicity properties for the probability that a loop connects two vertices in various random loop models, including the loop representation of the spin O(N) model, the double-dimer model, the loop O(N) model and lattice permutations, thus extending the previous results of Lees and Taggi (2019).