Correct Symmetry Research Articles

Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals.

In this work, we present a non-orthogonal configuration interaction (NOCI) approach to address the rotational corrections in multicomponent quantum chemistry calculations where hydrogen nuclei and electrons are described with orbitals under Hartree-Fock (HF) and density functional theory (DFT) frameworks. The rotational corrections are required in systems such as diatomic (HX) and nonlinear triatomic molecules (HXY), where localized broken-symmetry nuclear orbitals have a lower energy than delocalized orbitals with the correct symmetry. By restoring rotational symmetry with the proposed NOCI approach, we demonstrate significant improvements in proton binding energy predictions at the HF level, with average rotational corrections of 0.46eV for HX and 0.23eV for HXY molecules. For computing rotational excitation energies, our results indicate that HF kinetic energy corrections are consistently accurate, while discrepancies arise in total energy predictions, primarily from an incomplete treatment of dynamical correlation effects. Rotational energy corrections in multicomponent DFT calculations, using the epc17-2 proton-electron correlation functional, lead to an overestimation of proton binding energies. This is as a result of double-counting of proton-electron correlation effects in the off-diagonal NOCI terms. As a correction, we propose a scaling scheme that effectively adjusts the proton-electron correlation contributions, bringing our results into close agreement with reference CCSD(T) data. The scaled rotational corrections, on average, increase the epc17-2 proton binding energy predictions by 0.055eV for HX and 0.025eV for HXY and yield average deviations of 1.0 cm-1 for rotational transitions.

On the definition of the spin charge in asymptotically-flat spacetimes

Abstract We propose a solution to a classic problem in gravitational physics consisting of defining the spin associated with asymptotically-flat spacetimes. We advocate that the correct asymptotic symmetry algebra to approach this problem is the generalized‒BMS algebra gbms instead of the BMS algebra used hitherto in the literature for which a notion of spin is generically unavailable. We approach the problem of defining the spin charges from the perspective of coadjoint orbits of gbms and construct the complete set of Casimir invariants that determine gbms coadjoint orbits, using the notion of vorticity for gbms. This allows us to introduce spin charges for gbms as the generators of area-preserving diffeomorphisms forming its isotropy subalgebra. To elucidate the parallelism between our analysis and the Poincaré case, we clarify several features of the Poincaré embedding in gbms and reveal the presence of condensate fields associated with the symmetry breaking from gbms to Poincaré. We also introduce the notion of a rest frame available only for this extended algebra. This allows us to construct, from the spin generator, the gravitational analog of the Pauli‒Lubański pseudo-vector. Finally, we obtain the gbms moment map, which we use to construct the gravitational spin-charges and gravitational Casimirs from their dual algebra counterparts.

Spin-symmetry-enforced solution of the many-body Schrödinger equation with a deep neural network.

The integration of deep neural networks with the variational Monte Carlo (VMC) method has marked a substantial advancement in solving the Schrödinger equation. In this work we enforce spin symmetry in the neural-network-based VMC calculation using a modified optimization target. Our method is designed to solve for the ground state and multiple excited states with target spin symmetry at a low computational cost. It predicts accurate energies while maintaining the correct symmetry in strongly correlated systems, even in cases in which different spin states are nearly degenerate. Our approach also excels at spin-gap calculations, including the singlet-triplet gap in biradical systems, which is of high interest in photochemistry. Overall, this work establishes a robust framework for efficiently calculating various quantum states with specific spin symmetry in correlated systems.

New models of SU(6) grand gauge-Higgs unification

A five dimensional SU(6) grand gauge-Higgs unification compactified on S1/Z2 is discussed. We propose new sets of the SU(6) representations where the quarks and leptons in one generation are embedded and there is no extra massless exotic fermions absent in the Standard Model. The correct electroweak symmetry breaking pattern can be realized by introducing some adjoint fermions. We also analyze whether a viable Higgs mass can be obtained.

Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right

With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.

Exploring Seiberg-like N-alities with eight supercharges

We show that a large subclass of 3d N\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{N} $$\\end{document} = 4 quiver gauge theories consisting of unitary and special unitary gauge nodes with only fundamental/bifundamental matter have multiple Seiberg-like IR duals. A generic quiver T\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{T} $$\\end{document} in this subclass has a non-zero number of balanced special unitary gauge nodes and it is a good theory in the Gaiotto-Witten sense. We refer to this phenomenon as IR N-ality and the set of mutually IR dual theories as the N-al set associated with the quiver T\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{T} $$\\end{document}. Starting from T\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{T} $$\\end{document}, we construct a sequence of dualities by step-wise implementing a set of quiver mutations which act locally on the gauge nodes. The associated N-al theories can then be read off from this duality sequence. The quiver T\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{T} $$\\end{document} generically has an emergent Coulomb branch global symmetry in the IR, such that the rank of the IR symmetry is always greater than the rank visible in the UV. We show that there exists at least one theory in the N-al set for which the rank of the IR symmetry precisely matches the rank of the UV symmetry. In certain special cases that we discuss in this work, the correct emergent symmetry algebra itself may be read off from this preferred theory (or theories) in addition to the correct rank. Finally, we give a recipe for constructing the 3d mirror associated with a given N-al set and show how the emergent Coulomb branch symmetry of T\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{T} $$\\end{document} is realized as a UV-manifest Higgs branch symmetry of the 3d mirror. This paper is the second in a series of four papers on 3d N\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ \\mathcal{N} $$\\end{document} = 4 Seiberg-like dualities, preceded by the work [1].

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study.

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building blocks, which complicates the phase selectivity. Likewise, the high sensitivity to slight changes in synthesis conditions may cause reproducibility issues. This is crucial, as it hampers the research and commercialization of affected MOFs. Here, it presents the first-ever interlaboratory study of the synthetic reproducibility of two Zr-porphyrin MOFs, PCN-222 and PCN-224, to investigate the scope of this problem. For PCN-222, only one sample out of ten wasphase pure and of the correct symmetry, while for PCN-224, three are phase pure, although none of these show the spatial linker order characteristic of PCN-224. Instead, these samples resemble dPCN-224 (disordered PCN-224), which has recently been reported. The variability in thermal behavior, defect content, and surface area of the synthesised samples are also studied. The results have important ramifications for field of metal-organic frameworks and their crystallization, by highlighting the synthetic challenges associated with a multi-variable synthesis space and flat energy landscapes characteristic ofMOFs.

A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho- and para-3 He2 @C60.

We introduce a non-orthogonal configuration interaction approach to investigate nuclear quantum effects on energies and densities of confined fermionic nuclei. The Hamiltonian employed draws parallels between confined systems and many-electron atoms, where effective non-Coulombic potentials represent the interactions of the trapped particles. One advantage of this method is its generality, as it offers the potential to study the nuclear quantum effects of various confined species affected by effective isotropic or anisotropic potentials. As a first application, we analyze the quantum states of two 3 He atoms encapsulated in C60 . At the Hartree-Fock level, we observe the breaking of spin and spatial symmetries. To ensure wavefunctions with the correct symmetries, we mix the broken-symmetry Hartree-Fock states within the non-orthogonal configuration interaction expansion. Our proposed approach predicts singly and triply degenerate ground states for the singlet (para-3 He2 @C60 ) and triplet (ortho-3 He2 @C60 ) nuclear spin configurations, respectively. The ortho-3 He2 @C60 ground state is 5.69 cm-1 higher in energy than the para-3 He2 @C60 ground state. The nuclear densities obtained for these states exhibit the icosahedral symmetry of the C60 embedding potential. Importantly, our calculated energies for the lowest 85 states are in close agreement with perturbation theory results based on a harmonic oscillator plus rigid rotor model of 3 He2 @C60 .

Cryo-EM reconstruction of helical polymers: Beyond the simple cases.

Helices are one of the most frequently encountered symmetries in biological assemblies. Helical symmetry has been exploited in electron microscopic studies as a limited number of filament images, in principle, can provide all the information needed to do a three-dimensional reconstruction of a polymer. Over the past 25years, three-dimensional reconstructions of helical polymers from cryo-EM images have shifted completely from Fourier-Bessel methods to single-particle approaches. The single-particle approaches have allowed people to surmount the problem that very few biological polymers are crystalline in order, and despite the flexibility and heterogeneity present in most of these polymers, reaching a resolution where accurate atomic models can be built has now become the standard. While determining the correct helical symmetry may be very simple for something like F-actin, for many other polymers, particularly those formed from small peptides, it can be much more challenging. This review discusses why symmetry determination can be problematic, and why trial-and-error methods are still the best approach. Studies of many macromolecular assemblies, such as icosahedral capsids, have usually found that not imposing symmetry leads to a great reduction in resolution while at the same time revealing possibly interesting asymmetric features. We show that for certain helical assemblies asymmetric reconstructions can sometimes lead to greatly improved resolution. Further, in the case of supercoiled flagellar filaments from bacteria and archaea, we show that the imposition of helical symmetry can not only be wrong, but is not necessary, and obscures the mechanisms whereby these filaments supercoil.

Spurious Symmetry Enhancement in Linear Spin Wave Theory and Interaction-Induced Topology in Magnons.

Linear spin wave theory (LSWT) is the standard technique to compute the spectra of magnetic excitations in quantum materials. In this Letter, we show that LSWT, even under ordinary circumstances, may fail to implement the symmetries of the underlying ordered magnetic Hamiltonian leading to spurious degeneracies. In common with pseudo-Goldstone modes in cases of quantum order by disorder these degeneracies tend to be lifted by magnon-magnon interactions. We show how, instead, the correct symmetries may be restored at the level of LSWT. In the process we give examples, supported by nonperturbative matrix product based time evolution calculations, where symmetry dictates topological features but where LSWT fails to implement them. We also comment on possible spin split magnons in MnF_{2} and similar rutiles by analogy to recently proposed altermagnets.

Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination.

We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and parity inversion symmetries, which are, however, broken by expanding in Gaussian basis sets that are fixed in space. We generate a trial wave function with the correct symmetry properties by projecting the wave function onto representations of the three-dimensional rotation group, i.e., the special orthogonal group in three dimensions SO(3). As a consequence, the wave function becomes an eigenfunction of the angular momentum operator which (i) eliminates the contamination of the ground-state wave function by highly excited rotational states arising from the broken rotational symmetry and (ii) enables the targeting of specific rotational states of the molecule. We demonstrate the efficiency of the symmetry projection technique by calculating the energies of the low-lying rotational states of the H2 and H3+ molecules.

Upper Eyelid Ptosis Correction with Levator Advancement Using the Levator Musculoaponeurotic Junction Formula in White Patients.

Upper eyelid ptosis correction is a challenging procedure. The authors report a novel approach to this procedure that is more accurate and predictable compared with conventional approaches. A preoperative system of assessment has been formulated to more accurately estimate the amount of levator advancement required. The levator advancement was referenced from a constant landmark: the musculoaponeurotic junction of the levator palpebrae superioris. The factors considered include the amount of upper lid elevation required, the degree of compensatory brow elevation present, and eye dominance. The preoperative assessment and surgical technique are presented in a series of detailed operative videos. The levator advancement is performed as planned preoperatively with final adjustment made intraoperatively to achieve correct lid height and symmetry. Seventy-seven patients (154 eyelids) were analyzed prospectively in this study. The authors found this approach to be reliable and accurate in predicting the required amount of levator advancement. Intraoperatively, the formula correctly predicted the exact required fixation location in 63% of eyelids, and to within ±1 mm in 86% of cases. This may be used for patients with ptosis of varying severity, ranging from mild to severe eyelid ptosis. The revision rate was 4%. This approach is accurate in determining the fixation location needed, enabling levator advancement for ptosis correction to be performed with more precision and predictability. Therapeutic, IV.

Platonic and Archimedean bodies as the basis of the structure of self-accommodating complexes of martensite crystals in alloys with shape memory effects

The aim of the work is to analyze the relationship of the architecture of self-accommodation complexes (SC) with the lattice syngony of martensite crystals. Self-accommodating complexes consist of a set of pairwise twinned domains — crystals of martensite belonging to crystallographically equivalent variants of the orientation relationship between the lattices of austenite and martensite. The simplest SC are calculated for tetragonal, orthorhombic, rhombohedral and monoclinic distortion of the cubic lattice of austenite. It is shown that complete self-accommodation is possible only in complexes containing simultaneously all variants of the orientation relation. The issue of external faceting of complexes is discussed. The reason for the formation of SC is the minimization of elastic energy, i.e. the appearance regulated by the energy of the interphase boundary. On the other hand, if the outer surface of the SC is a polyhedron, then its symmetry should "fit"into the anisotropy of the elastic properties of austenite. For reasons of symmetry, it is clear that the polyhedron must be correct and have the same symmetry elements as the cubic lattice of austenite, while the axes of symmetry of the cubic lattice of austenite must coincide with the axes of symmetry of the polyhedron. Similar polyhedra are some of the bodies of Platon and Archimedes, which have axes of symmetry of the 2nd, 3rd and 4th order. A number of examples calculated in the work confirms the possibility of the existence of complexes in the form of these polyhedra.

Targeting high symmetry in structure predictions by biasing the potential energy surface

Ground-state structures found in nature are, in many cases, of high symmetry. But structure prediction methods typically render only a small fraction of high-symmetry structures. Especially for large crystalline unit cells, there are many low-energy defect structures. For this reason, methods have been developed where either preferentially high-symmetry structures are used as input or where the whole structural search is done within a certain symmetry group. In both cases, it is necessary to specify the correct symmetry group beforehand. However, it can in general not be predicted which symmetry group is the correct one leading to the ground state. For this reason, we introduce a potential energy biasing scheme that favors symmetry and where it is not necessary to specify any symmetry group beforehand. On this biased potential energy surface, high-symmetry structures will be found much faster than on an unbiased surface and independently of the symmetry group to which they belong. For our two test cases, i.e., a ${C}_{60}$ fullerene and bulk silicon carbide, we get speedups of 25 and 63. In our data, we also find a clear correlation between the similarity of the atomic environments and the energy. In low-energy structures, all the atoms of a species tend to have similar environments.

Neural network method for constructing intermolecular potential energy surfaces of van der Waals complexes

This study proposes a new approach for constructing intermolecular potential energy surfaces (PESs) of van der Waals (vdW) complexes using neural networks. The descriptors utilized in this neural network model are split into two parts: radial parts representing the intermolecular stretching vibrations between monomers and angular parts describing the relative orientation of these molecules. Specifically, the parity-adapted rotational basis functions used in the bound state calculation are taken as the angular descriptors, which ensure the correct symmetry of the PES. The number of orthogonal rotational basis functions is controlled by the maximum value of the angular momentum quantum number. In addition, the symmetry of monomer molecules is achieved by restricting the quantum number of the rotational basis function. The descriptors for five types of van der Waals complexes, including atom-linear, atom-nonlinear, linear-linear, linear-nonlinear and nonlinear-nonlinear molecules complexes, have been derived in this work. The neural network models with these newly developed descriptors were then applied to construct PESs of two van der Waals complexes, Ar-NaCl and N2-OCS. The root-mean-square error values between the fitted and ab initio energies are found to be 0.11 cm−1 and 0.26 cm−1 for Ar-NaCl and N2-OCS, respectively. These results indicate that this method is accurate and effective for constructing high-precision PESs of vdW complexes.

Effective elastic properties and wave surfaces of rock materials containing multiple cavities and cracks (effective field approach)

The paper is devoted to simulation of the effective elastic properties of rock materials containing two substantially different types of defects simultaneously: random sets of ellipsoidal pores (cavities) and elliptical cracks. For solution of the homogenization problem and calculation of the effective elastic properties of such materials, the self-consistent effective field method is used. For composites with one type of heterogeneities, the method coincides with the Mori–Tanaka method. The method allows deriving analytical expressions for the effective elastic stiffness tensors of the materials containing pores and cracks of various scales. These tensors have correct symmetry with respect to tensor indices and provide physically reasonable values of the effective elastic constants in wide regions of porosity and crack density. The materials with pores and cracks of substantially different sizes and of close sizes are considered. The method predicts substantially different effective elastic constants of the materials with these microstructures. Comparison of the components of the effective elastic stiffness tensors for the materials with various values of porosity and crack density are presented. Wave surfaces of acoustical waves in the materials containing pores and cracks are constructed. It is shown that for materials with spherical pores and circular cracks, the shapes of these surfaces are close to ellipsoidal. The results of the paper can be used for determination of fracture level in damaged rock materials by acoustical methods.

Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2.

SiC2 is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC2 using the combined-hyperbolic-inverse-power-representation method and accurate ab initio energies. The calibration grid data are obtained via a general dual-level protocol developed afresh herein that entails both coupled-cluster and multi-reference configuration interaction energies jointly extrapolated to the complete basis set limit. Such an approach is specially devised to recover much of the spectroscopy from the PES, while still permitting a proper fragmentation of the system to allow for reaction dynamics studies. Besides describing accurately the valence strongly bound region that includes both the cyclic global minimum and isomerization barriers, the final analytic PES form is shown to properly reproduce dissociation energies, diatomic potentials, and long-range interactions at all asymptotic channels, in addition to naturally reflect the correct permutational symmetry of the potential. Bound vibrational state calculations have been carried out, unveiling an excellent match of the available experimental data on c-SiC2(A11). To further exploit the global nature of the PES, exploratory quasi-classical trajectory calculations for the endothermic C2 + Si → SiC + C reaction are also performed, yielding thermalized rate coefficients for temperatures up to 5000K. The results hint for the prominence of this reaction in the innermost layers of the circumstellar envelopes around carbon-rich stars, hence conceivably playing therein a key contribution to the gas-phase formation of SiC, and eventually, solid SiC dust.

Mapping SYK to the sky

The infrared behavior of gravity in 4D asymptotically flat spacetime exhibits a rich set of symmetries. This has led to a proposed holographic duality between the gravitational mathcal{S} -matrix and a dual field theory living on the celestial sphere. Most of our current understanding of the dictionary relies on knowledge of the 4D bulk. As such, identifying intrinsic 2D models that capture the correct symmetries and soft dynamics of 4D gravity is an active area of interest. Here we propose that a 2D generalization of SYK provides an instructive toy model for the soft limit of the gravitational sector in 4D asymptotically flat spacetime. We find that the symmetries and soft dynamics of the 2D SYK model capture the salient features of the celestial theory: exhibiting chaotic dynamics, conformal invariance, and a w1+∞ symmetry. The holographic map from 2D SYK operators to the 4D bulk employs the Penrose twistor transform.

Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory.

Optimizing orbitals in the presence of electron correlation, as in orbital-optimized second-order Møller-Plesset perturbation theory (OOMP2), can remove artifacts associated with mean-field orbitals such as spin contamination and artificial symmetry-breaking. However, OOMP2 is known to suffer from divergent correlation energies in regimes of small orbital energy gaps. To address this issue, several approaches to amplitude regularization have been explored, with those featuring energy-gap-dependent regularizers appearing to be most transferable and physically justifiable. For instance, κ-OOMP2 was shown to address the energy divergence issue in, for example, bond-breaking processes while offering a significant improvement in accuracy for the W4-11 thermochemistry data set, and a parameter of κ = 1.45 was recommended. A more recent investigation of regularized MP2 with Hartree-Fock orbitals revealed that stronger regularization (i.e., smaller values of κ) than what had previously been recommended for κ-OOMP2 may offer huge improvements in certain cases such as noncovalent interactions while retaining a high level of accuracy for main-group thermochemistry data sets. In this study, we investigate the transferability of those findings to κ-OOMP2 and assess the implications of stronger regularization on the ability of κ-OOMP2 to diagnose strong static correlation. We found similar results using κ-OOMP2 for several main-group thermochemistry, barrier height, and noncovalent interaction data sets including both closed shell and open shell species. However, stronger regularization yielded substantially higher accuracy for open-shell transition-metal (TM) thermochemistry and is necessary to provide qualitatively correct spin symmetry breaking behavior for several large and electrochemically relevant TM systems. We therefore find a single κ value insufficient to treat all systems using κ-OOMP2.

Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems

Quantum computing is a promising approach to harnessing strong correlation in molecular systems; however, current devices only allow for hybrid quantum-classical algorithms with a shallow circuit depth, such as the variational quantum eigensolver (VQE). In this paper, we report the importance of the Hamiltonian symmetry in constructing VQE circuits adaptively (ADAPT-VQE). This treatment often violates symmetry, thereby deteriorating the convergence of fidelity to the exact solution and ultimately resulting in deeper circuits. We demonstrate that spin-symmetry projection can provide a simple yet effective solution to this problem, by keeping the quantum state in the correct symmetry space, to reduce the overall gate operations. To further investigate the role of spin-symmetry in computing molecular properties with ADAPT-VQE, we have derived the analytical derivative of symmetry-projected VQE energy. Our illustrative calculations reveal the significance of preserving symmetry in providing accurate dipole moments and geometries with variational approximations.