Algebraic Construction Research Articles

New Algebraic and Combinatorial Constructions for Optimal Frequency Hopping Sequence Sets

New Algebraic and Combinatorial Constructions for Optimal Frequency Hopping Sequence Sets

The covariant functoriality of graph algebras

AbstractIn the standard category of directed graphs, graph morphisms map edges to edges. By allowing graph morphisms to map edges to finite paths (path homomorphisms of graphs), we obtain an ambient category in which we determine subcategories enjoying covariant functors to categories of algebras given by constructions of path algebras, Cohn path algebras, and Leavitt path algebras, respectively. Thus, we obtain new tools to unravel homomorphisms between Leavitt path algebras and between graph C*‐algebras. In particular, a graph‐algebraic presentation of the inclusion of the C*‐algebra of a quantum real projective plane into the Toeplitz algebra allows us to determine a quantum CW‐complex structure of the former. It comes as a mixed‐pullback theorem where two ‐homomorphisms are covariantly induced from path homomorphisms of graphs and the remaining two are contravariantly induced by admissible inclusions of graphs. As a main result and an application of new covariant‐induction tools, we prove such a mixed‐pullback theorem for arbitrary graphs whose all vertex‐simple loops have exits, which substantially enlarges the scope of examples coming from noncommutative topology.

Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks.

We present a large dataset of highly accurate two-photon transition strengths (δTPA) determined for standard small molecules. Our reference values have been calculated using the quadratic response implementation of the third-order coupled cluster method including iterative triples (Q-CC3). The aug-cc-pVTZ atomic basis set is used for molecules with up to five non-hydrogen atoms, while larger molecules are assessed with aug-cc-pVDZ; the differences due to the basis sets are discussed. This dataset, encompassing 82 singlet transitions of various characters (Rydberg, valence, and double excitations), enables a comprehensive benchmark of smaller basis sets and alternative wavefunction methods when Q-CC3 calculations become beyond reach as well as time-dependent density functional theory (TD-DFT) approaches. The evaluated wavefunction methods include quadratic response and equation-of-motion CCSD approximations, Q-CC2, and second-order algebraic diagrammatic construction in its intermediate state representation (I-ADC2). In the TD-DFT framework, a set of five commonly used exchange-correlation functionals are evaluted. This extensive analysis provides a quantitative assessment of these methods, revealing how different system sizes, response intensities, and types of transitions affect their performances.

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase.

We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin-orbit splitting of 1.2eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin-orbit splitting of 1.2eV.

Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order.

The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell systems are calculated. In addition, we investigated the performance of IP/EA-ADC methods for the calculation of adiabatic ionization potentials and electron affinities for medium-sized organic molecules.

Monolith: Circuit-Friendly Hash Functions with New Nonlinear Layers for Fast and Constant-Time Implementations

Hash functions are a crucial component in incrementally verifiable computation (IVC) protocols and applications. Among those, recursive SNARKs and folding schemes require hash functions to be both fast in native CPU computations and compact in algebraic descriptions (constraints). However, neither SHA-2/3 nor newer algebraic constructions, such as Poseidon, achieve both requirements. In this work we overcome this problem in several steps. First, for certain prime field domains we propose a new design strategy called Kintsugi, which explains how to construct nonlinear layers of high algebraic degree which allow fast native implementations and at the same time also an efficient circuit description for zeroknowledge applications. Then we suggest another layer, based on the Feistel Type-3 scheme, and prove wide trail bounds for its combination with an MDS matrix. We propose a new permutation design named Monolith to be used as a sponge or compression function. It is the first arithmetization-oriented function with a native performance comparable to SHA3-256. At the same time, it outperforms Poseidon in a circuit using the Merkle tree prover in the Plonky2 framework. Contrary to previously proposed designs, Monolith also allows for efficient constant-time native implementations which mitigates the risk of side-channel attacks.

Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods.

We present a non-Dyson fourth-order algebraic diagrammatic construction formulation of the electron propagator, featuring the distinct IP- and EA-ADC(4) schemes for the treatment of ionization and electron attachment processes. The algebraic expressions have been derived automatically using the intermediate state representation approach and implemented in the Q-Chem quantum-chemical program package. The performance of the novel methods is assessed with respect to high-level reference data for ionization potentials and electron affinities of closed- and open-shell systems. While only minor improvements over the corresponding third-order methods are observed for one-hole ionization and one-particle electron attachment processes from closed-shell systems (MAEIP-ADC(4) = 0.27 eV and MAEEA-ADC(4) = 0.05 eV), a significantly enhanced performance is found in case of open-shell reference states (MAEIP-ADC(4) = 0.11 eV and MAEEA-ADC(4) = 0.02 eV). A particularly appealing feature of the novel methods is their accurate treatment of satellite transitions. For closed-shell reference states, we obtain accuracies of MAEIP-ADC(4) = 0.81 eV and MAEEA-ADC(4) = 0.27 eV, while in case of open-shell reference states, mean absolute errors of MAEIP-ADC(4) = 0.15 eV and MAEEA-ADC(4) = 0.27 eV are found.

Photophysical properties of donor (D)-acceptor (A)-donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices.

Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)-acceptor (DPP)-donor (D) arrangement were designed. We employed density functional theory, time-dependent DFT, DFT-MRCI and the ab initio wave function second-order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The examined aromatic substituents have one, two, or three hetero- and non-hetero rings. We comprehensively investigated their optical, electronic, and charge transport properties to evaluate potential applications in organic electronic devices. We found that the donor substituents based on one, two, or three aromatic rings bonded to the DPP core can improve the efficiency of an organic solar cell by fine-tuning the highest occupied molecular orbital/lowest unoccupied molecular orbital levels to match acceptors in typical bulk heterojunctions acceptors. Several properties of interest for organic photovoltaic devices were computed. We show that the investigated molecules are promising for applications as donor materials when combined with typical acceptors in bulk heterojunctions because they have appreciable energy conversion efficiencies resulting from their low ionization potentials and high electron affinities. This scenario allows a more effective charge separation and reduces the recombination rates. A comprehensive charge transfer analysis shows that D-A (DDP)-D systems have significant intramolecular charge transfer, further confirming their promise as candidates for donor materials in solar cells. The significant photophysical properties of DPP derivatives, including the high fluorescence emission, also allow these materials to be used in organic light-emitting diodes.

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: Intramolecular charge transfer effects.

Intramolecular charge transfer (ICT) effects of para-nitroaniline (pNA) in eight solvents (cyclohexane, toluene, acetic acid, dichloroethane, acetone, acetonitrile, dimethylsulfoxide, and water) are investigated extensively. The second-order algebraic diagrammatic construction, ADC(2), ab initio wave function is employed with the COSMO implicit and discrete multiscale solvation methods. We found a decreasing amine group torsion angle with increased solvent polarity and a linear correlation between the polarity and ADC(2) transition energies. The first absorption band involves π → π* transitions with ICT from the amine and the benzene ring to the nitro group, increased by 4%-11% for different solvation models of water compared to the vacuum. A second band of pNA is characterized for the first time. This band is primarily a local excitation on the nitro group, including some ICT from the amine group to the benzene ring that decreases with the solvent polarity. For cyclohexane, the COSMO implicit solvent model shows the best agreement with the experiment, while the explicit model has the best agreement for water.

Double copy of 3D Chern-Simons theory and 6D Kodaira-Spencer gravity

We apply an algebraic double copy construction of gravity from gauge theory to three-dimensional (3D) Chern-Simons theory. The kinematic algebra K is the 3D de Rham complex of forms equipped, for a choice of metric, with a graded Lie algebra that is equivalent to the Schouten-Nijenhuis bracket on polyvector fields. The double copied gravity is defined on a subspace of K⊗K¯ and yields a topological double field theory for a generalized metric perturbation and two 2-forms. This local and gauge invariant theory is non-Lagrangian but can be rendered Lagrangian by abandoning locality. Upon fixing a gauge this reduces to the double copy of Chern-Simons theory previously proposed by Ben-Shahar and Johansson. Furthermore, using complex coordinates in C3 this theory is related to six-dimensional (6D) Kodaira-Spencer gravity in that truncating the two 2-forms and one equation yields the Kodaira-Spencer equations on a 3D real slice of C3. The full 6D Kodaira-Spencer theory can instead be obtained as a consistent truncation of a chiral double copy. Published by the American Physical Society 2024

Efficient State-Specific Natural Orbital Based Equation of Motion Coupled Cluster Method for Core-Ionization Energies: Theory, Implementation, and Benchmark.

We have implemented a reduced-cost partial triples correction scheme to the equation of motion coupled cluster method for core-ionization energy based on state-specific natural orbitals. The second-order Algebraic Diagrammatic Construction (ADC) method is used to generate the state-specific natural orbital, which provides quicker convergence of the core-IP value with respect to the size of the virtual space than that observed in standard MP2-based natural orbitals. The error due to truncation of the virtual orbital can be reduced by using a perturbative correction. The accuracy of the method can be controlled by a single threshold, and there is a black box to use. The inclusion of the partial triples correction in the natural orbital based EOM-CCSD method greatly improves the agreement of the results with the experiment. The efficiency of the present implementation is demonstrated by calculating the core-ionization energy of a molecule containing 60 atoms and more than 2000 basis functions.

Deterministic Replacement Path Covering

In this article, we provide a unified and simplified approach to derandomize central results in the area of fault-tolerant graph algorithms. Given a graph \(G\) , a vertex pair \((s,t)\in V(G)\times V(G)\) , and a set of edge faults \(F\subseteq E(G)\) , a replacement path \(P(s,t,F)\) is an \(s\) - \(t\) shortest path in \(G\setminus F\) . For integer parameters \(L,f\) , a replacement path covering ( \(\mathsf{RPC}\) ) is a collection of subgraphs of \(G\) , denoted by \(\mathcal{G}_{L,f}=\{G_{1},\ldots,G_{r}\}\) , such that for every set \(F\) of at most \(f\) faults (i.e., \(|F|\leq f\) ) and every replacement path \(P(s,t,F)\) of at most \(L\) edges, there exists a subgraph \(G_{i}\in\mathcal{G}_{L,f}\) that contains all the edges of \(P\) and does not contain any of the edges of \(F\) . The covering value of the \(\mathsf{RPC}\) \(\mathcal{G}_{L,f}\) is then defined to be the number of subgraphs in \(\mathcal{G}_{L,f}\) . In the randomized setting, it is easy to build an \((L,f)\) - \(\mathsf{RPC}\) with covering value of \(O(\max\{L,f\}^{\min\{L,f\}}\cdot\min\{L,f\}\cdot \log n)\) , but to this date, there is no efficient deterministic algorithm with matching bounds. As noted recently by Alon et al. (ICALP 2019), this poses the key barrier for derandomizing known constructions of distance sensitivity oracles and fault-tolerant spanners. We show the following: — There exist efficient deterministic constructions of \((L,f)\) - \(\mathsf{RPC}\) s whose covering values almost match the randomized ones, for a wide range of parameters. Our time and value bounds improve considerably over the previous construction of Parter (DISC 2019). Our algorithms are based on the introduction of a novel notion of hash families that we call HM hash families. We then show how to construct these hash families from (algebraic) error correcting codes such as Reed–Solomon codes and Algebraic-Geometric codes. — For every \(L,f\) , and \(n\) , there exists an \(n\) -vertex graph \(G\) whose \((L,f)\) - \(\mathsf{RPC}\) covering value is \(\Omega(L^{f})\) . This lower bound is obtained by exploiting connections to the problem of designing sparse fault-tolerant breadth first search (BFS) structures. An application of our above deterministic constructions is the derandomization of the algebraic construction of the distance sensitivity oracle by Weimann and Yuster (FOCS 2010). The preprocessing and query time of our deterministic algorithm nearly match the randomized bounds. This resolves the open problem of Alon et al. (ICALP 2019). Additionally, we show a derandomization of the randomized construction of vertex fault-tolerant spanners by Dinitz and Krauthgamer (PODC 2011) and Braunschvig et al. (Theor. Comput. Sci., 2015). The time complexity and the size bounds of the output spanners nearly match the randomized counterparts.

On n-hereditary algebras and n-slice algebras

In this paper we show that acyclic n-slice algebras are exactly acyclic n-hereditary algebras whose (n+1)-preprojective algebras are (q+1,n+1)-Koszul. We also list the equivalent triangulated categories arising from the algebra constructions related to an n-slice algebra. We show that higher slice algebras of finite type appear in pairs and they share the Auslander-Reiten quiver for their higher-preprojective modules.

Quasi-Frobenius Novikov algebras and pre-Novikov bialgebras

Pre-Novikov algebras and quasi-Frobenius Novikov algebras naturally appear in the theory of Novikov bialgebras. In this paper, we show that there is a natural pre-Novikov algebra structure associated to a quasi-Frobenius Novikov algebra. Then we introduce the definition of double constructions of quasi-Frobenius Novikov algebras associated to two pre-Novikov algebras and show that it is characterized by a pre-Novikov bialgebra. We also introduce the notion of pre-Novikov Yang-Baxter equation, whose symmetric solutions can produce pre-Novikov bialgebras. Moreover, the operator forms of pre-Novikov Yang-Baxter equation are also investigated.

COBLAH: A chaotic OBL initialized hybrid algebraic-heuristic algorithm for optimal S-box construction

The Substitution box (S-box) is the main nonlinear component responsible for the cryptographic strength of any Substitution-Permutation Network (SPN) based block cipher. Generating the S-box with optimal cryptographic properties is one of cryptography's most challenging combinatorial problems because of its enormous search space, lack of guidance, and conflicting performance criteria. This paper introduces a novel Chaotic Opposition-based Learning Initialized Hybrid Algebraic-Heuristic (COBLAH) algorithm, combining the favorable traits of Algebraic and heuristics methods based on Galois field inversion, affine mapping, and Genetic Algorithm (GA). The Galois field inversion and affine mapping are used to construct the S-box, while the GA guides the algebraic construction to find the best bit-matrix and additive vector based on any irreducible polynomial for GF(28). GA initializes with a random population generated using a newly constructed cosine-cubic map incorporated with binarization and Opposition-based Learning (OBL). Further, Multi-Objective Optimization Ratio Analysis (MOORA) is utilized to identify the best S-box from the final optimized population. The performance of the proposed algorithm is evaluated by comparing the generated COBLAH S-box with more than twenty state-of-the-art S-boxes, including Advanced Encryption Standard (AES), Skipjack, Gray, and Affine Power Affine (APA). The COBLAH S-box has nonlinearity 112, Strict Avalanche Criterion (SAC) offset 0.0202, Distance to SAC (DSAC) 332, Differential Approximation Probability (DP) 0.0625, Linear Approximation Probability (LP) 0.0156, Bit Independence Criterion-Strict Avalanche Criterion (BIC-SAC) 0.50006, and Bit Independence Criterion-Nonlinearity (BIC-NL) 112, which stands as the optimal observed thus far. The absence of fixed and opposite fixed points and the fact that it adheres to a single cycle aligns the COBLAH S-box with an ideal S-box. In addition, an image encryption mechanism is utilized to encrypt and decrypt the different images sourced from the standard USC-SIPI image dataset using COBLAH S-box and compared against different state-of-the-art S-boxes based on various image characteristics.

Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra.

We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code generation, and density fitting, our implementation can perform calculations for molecules with more than 1500 molecular orbitals, incorporating static and dynamic correlation in the ground and excited electronic states. We demonstrate the capabilities of MR-ADC methods by simulating the XPS spectra of substituted ferrocene complexes and azobenzene isomers. For the ground electronic states of these molecules, the XPS spectra computed using the extended second-order MR-ADC method (MR-ADC(2)-X) are in a very good agreement with available experimental results. We further show that MR-ADC can be used as a tool for interpreting or predicting the results of time-resolved XPS measurements by simulating the core ionization spectra of azobenzene along its photoisomerization, including the XPS signatures of excited states and the minimum energy conical intersection. This work is the first in a series of publications reporting the efficient implementations of MR-ADC methods.

Strolling through common meadows

This paper establishes a connection between rings, lattices and common meadows. Meadows are commutative and associative algebraic structures with two operations (addition and multiplication) with additive and multiplicative identities and for which inverses are total. Common meadows are meadows that introduce, as the inverse of zero, an error term a which is absorbent for addition. We show that common meadows are unions of rings which are ordered by a partial order that defines a lattice. These results allow us to extend some classical algebraic constructions to the setting of common meadows. We also briefly consider common meadows from a categorical perspective.

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations.

Algebraic diagrammatic construction (ADC) is a computationally efficient approach for simulating excited electronic states, absorption spectra, and electron correlation. Due to their origin in perturbation theory, the single-reference ADC methods may be susceptible to spin contamination when applied to molecules with unpaired electrons. In this work, we develop an approach to quantify spin contamination in the ADC calculations of electronic excitations and apply it to a variety of open-shell molecules starting with either the unrestricted (UHF) or restricted open-shell (ROHF) Hartree-Fock reference wavefunctions. Our results show that the accuracy of low-order ADC approximations [ADC(2) and ADC(3)] significantly decreases when the UHF reference spin contamination exceeds 0.05a.u. Such strongly spin-contaminated molecules exhibit severe excited-state spin symmetry breaking that contributes to decreasing the quality of computed excitation energies and oscillator strengths. In a case study of phenyl radical, we demonstrate that spin contamination can significantly affect the simulated UV/Vis spectra, altering the relative energies, intensities, and order of electronic transitions. The results presented here motivate the development of spin-adapted ADC methods for open-shell molecules.

Wall-crossing effects on quiver BPS algebras

BPS states in supersymmetric theories can admit additional algebro-geometric structures in their spectra, described as quiver Yangian algebras. Equivariant fixed points on the quiver variety are interpreted as vectors populating a representation module, and matrix elements for the generators are then defined as Duistermaat-Heckman integrals in the vicinity of these points. The well-known wall-crossing phenomena are that the fixed point spectrum establishes a dependence on the stability (Fayet-Illiopolous) parameters ζ, jumping abruptly across the walls of marginal stability, which divide the ζ-space into a collection of stability chambers — “phases” of the theory. The standard construction of the quiver Yangian algebra relies heavily on the molten crystal model, valid in a sole cyclic chamber where all the ζ-parameters have the same sign. We propose to lift this restriction and investigate the effects of the wall-crossing phenomena on the quiver Yangian algebra and its representations — starting with the example of affine super-Yangian \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\ ext{Y}}\\left({\\widehat{\\mathfrak{g}\\mathfrak{l}}}_{1\\left|1\\right.}\\right)$$\\end{document}. In addition to the molten crystal construction more general atomic structures appear, in other non-cyclic phases (chambers of the ζ-space). We call them glasses and also divide in a few different classes. For some of the new phases we manage to associate an algebraic structure again as a representation of the same affine Yangian \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\ ext{Y}}\\left({\\widehat{\\mathfrak{g}\\mathfrak{l}}}_{1\\left|1\\right.}\\right)$$\\end{document}. This observation supports an earlier conjecture that the BPS algebraic structures can be considered as new wall-crossing invariants.

Sections of Fell bundles over étale groupoids

We construct the reduced and essential C*-algebra of a Fell bundle over an étale groupoid (in full generality, without any second countability, local compactness or Hausdorff assumptions, even on the unit space) directly from sections under convolution. This eliminates the j-map commonly seen in the groupoid and Fell bundle C*-algebra literature. We further show how multiplier algebras and other Banach *-bimodules can again be constructed directly from sections. Finally, we extend Varela's morphisms from C*-bundles to Fell bundles, thus making the reduced C*-algebra construction functorial.