Theory of Computation - Science topic

We study property testing with incomplete or noisy inputs. The models we consider allow for adversarial manipulation of the input, but differ in whether the manipulation can be done only offline, i.e., before the execution of the algorithm, or {\em online}, i.e., as the algorithm runs. The manipulations by an adversary can come in the form of erasu...

GeneralizIT is a Python package designed to streamline the application of Generalizability Theory (G-Theory) in research and practice. G-Theory extends classical test theory by estimating multiple sources of error variance, providing a more flexible and detailed approach to reliability assessment. Despite its advantages, G-Theory's complexity can p...

This book investigates the mathematical and geometric principles underlying historical resting crosses, focusing on examples from medieval Sopron. Resting crosses are rich in architectural beauty and possess profound symmetry, proportions, and structural elegance. By combining mathematical theory, computational modeling, and artistic insights, this...

Background: Accurate measurement of linear energy transfer (LET) is crucial in medical physics, particularly for proton therapy dosimetry. High atomic-number (Z eff) materials such as BaFBr and low-Z eff materials such as Al2O3 and water are commonly used in dosimeters. Purpose: To evaluate the feasibility and accuracy of the use of various dosimet...

Artificial intelligence (AI) ethics has emerged as a global discourse within both academic and policy spheres. However, translating these principles into concrete, real-world applications for AI development remains a pressing need and a significant challenge. This study aims to bridge the gap between principles and practice from a regulatory govern...

Recent angle-resolved photoemission spectroscopy (ARPES) experiments on a kagome metal CsV$_3$Sb$_5$ revealed distinct multimodal dispersion kinks and nodeless superconducting gaps across multiple electron bands. The prominent photoemission kinks suggest a definitive coupling between electrons and certain collective modes, yet the precise nature of...

Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive models for CMC of pure surfactants have been developed based on recent ML methods, however, in practice surfactan...

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [Malone et al., J. Chem. Theory Comput. 19(1), 109–121 (2023)]. This paper outlines the improved modularity and new capabilities implemented in ipie. We highlight the ease of incorporating different trial...

User-perceived throughput is a novel performance metric attracting a considerable amount of recent attention because it characterizes the quality of the experience in mobile multimedia services. For instance, it gives a data rate of video streaming with which a user will not experience any lag or outage in watching video clips. However, its perform...

Resonant vibrational strong coupling (VSC) between molecular vibrations and quantized field modes of low-frequency optical cavities constitutes the conceptual cornerstone of vibro-polaritonic chemistry. In this work, we theoretically investigate the role of complementary nonresonant electron–photon interactions in the cavity Born–Oppenheimer (CBO)...

It was shown by Claus Scheiderer prior to 1994 that real closed spaces have \'{e}tale cohomology. Following Scheiderer, study of real closed spaces fell out of fashion and o-minimal geometry became the focus for those at the intersection of model theory and geometry. I decided to breathe new life into the theory of real closed rings and spaces, as...

A bstract We consider the complete set of planar two-loop five-point Feynman integrals with two off-shell external legs. These integrals are relevant, for instance, for the calculation of the second-order QCD corrections to the production of two heavy vector bosons in association with a jet or a photon at a hadron collider. We construct pure bases...

We present our response to the commentary piece by Makri {\it et al.} [arXiv:2410.08239], which raises critiques of our work [Nat. Commun. 15, 8087 (2024)]. In our paper, we considered various settings of open-quantum system dynamics, including non-commuting, non-diagonalizable system-bath coupling, and bosonic/spin/fermionic baths. For these, we s...

The problem of scheduling unrelated machines has been studied since the inception of algorithmic mechanism design (Nisan and Ronen, Algorithmic mechanism design(extended abstract). In: Proceedings of the Thirty First Annual ACM Symposium on Theory of Computing (STOC), pp. 129–140, 1999. It is a resource allocation problem that entails assigning m t...

The first-principles quantum chemical computations often scale as Nk (N = basis sets; k = 1–4 for linear scaling, Hartree–Fock or density functional theory methods), which makes the development of accurate pseudopotentials and efficient basis sets necessary ingredients in modeling of heavy elements such as lanthanides and actinides. Recently, we ha...

We derive a general formula for the gravitational free energy of Euclidean supersymmetric solutions to D = 4 , N = 2 gauged supergravity coupled to vector multiplet matter. This allows one to compute the free energy without solving any supergravity equations, just assuming the solutions exist. As well as recovering some known results in the literat...

Molecular exciton polaritons are hybrid states resulting from the strong coupling of molecular electronic excitations with an optical cavity mode, presenting a promising approach for controlling photophysical and photochemical properties in molecular systems. In this study, we develop a semiclassical theory for molecular exciton-polariton dynamics...

Polychlorinated naphthalenes (PCNs) are a new type of persistent organic pollutant (POP) characterized by persistence, bioaccumulation, dioxin-like toxicity, and long-range atmospheric transport. Focusing on one type of PCN, monochlorinated naphthalenes (CN‒1, CN‒2), this study aimed to examine their photodegradation in the environment. In this wor...

We have recently introduced an original method for sharply partitioning the correlation energy into dynamic and non-dynamic contributions. This method is based on the node of the Hartree–Fock (HF) Slater determinant and the stochastic projector fixed-node diffusion Monte Carlo (FNDMC) method [Šulka et al., J. Chem. Theory Comput. 19, 8147 (2023)]....

This book delves into the world of nonlinear Diophantine equations, particularly focusing on equations of the form x3+y3+z3=3nx^3 + y^3 + z^3 = 3nx3+y3+z3=3n. It brings together both theoretical exploration and computational analysis to uncover patterns and solutions. The work bridges the gap between number theory, computational mathematics, and th...

This contribution aims to shed light on the character of the observation-modeling link, and the role of the matching of its faces, in the management of different events. These include intelligent theories and digital tools, as well as the complexity of dynamic processes of natural and artificial phenomena. Such matching in the link could be practic...

Soft set theory was proposed by Molodtsov in 1999 to model some problems involving uncertainty. It has a wide range of theoretical and practical applications. Soft set operations constitute the basic building blocks of soft set theory. Many kinds of soft set operations have been described and applied in various ways since the inception of the theor...

Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assessing the performance of multireference methods for the low-lying excited states of open-shell systems is still lacking. For this reason, we propose an extension (QUEST\#4X...

A portable and performant graphics processing unit (GPU)-accelerated library for electron repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented via directive-based (e.g., OpenMP and OpenACC) and standard language parallelism (e.g., Fortran DO CONCURRENT). Offloaded ERIs consist of integrals over low and high contract...

The high-order finite difference real-space pseudopotential density functional theory (DFT) approach is a valuable method for large-scale, massively parallel DFT calculations. A significant challenge in the approach is the oscillating “egg-box” error introduced by aliasing associated with a coarse grid spacing. To address this issue while minimizin...

A bstract We study the entanglement entropy associated with a holographic RG flow from AdS 7 to AdS 4 × ℍ 3 , where ℍ 3 is a 3-dimensional hyperbolic manifold with curvature κ . The dual six-dimensional RG flow is disconnected from Lorentz-invariant flows. In this context we address various notions of central charges and identify a monotonic candid...

The Perdew–Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, the PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene molecule, for which the PZ-SIC predicts a symmetry-broken electron density and molecular geometr...

We consider the complete set of planar two-loop five-point Feynman integrals with two off-shell external legs. These integrals are relevant, for instance, for the calculation of the second-order QCD corrections to the production of two heavy vector bosons in association with a jet or a photon at a hadron collider. We construct pure bases for these...

Just as the telescope ushered in a new era of discovery by broadening astronomers’ sense of sight, digital technology has made it possible to examine human behavior with newfound precision and granularity. Studies of teams now take place in scalable virtual laboratories (Almaatouq et al., 2021); virtual avatars can replace human confederates (de Me...

In the self-consistent continuum solvation (SCCS) approach ($\textit{J. Chem. Phys.}$ 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the interface function and dielectric function values at a given real space position based solely on the electron density at that position, completely disrega...

The Closest String Problem is an NP-hard problem that aims to find a string that has the minimum distance from all sequences that belong to the given set of strings. Its applications can be found in coding theory, computational biology, and designing degenerated primers, among others. There are efficient exact algorithms that have reached high-qual...

In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming techniques (e.g., template metaprogramming and polymorphism in C++). That is, once the code for constructing the...

Convex inequalities and fuzzy-valued calculus converge to form a comprehensive mathematical framework that can be employed to understand and analyze a broad spectrum of issues. This paper utilizes fuzzy Aumman’s integrals to establish integral inequalities of Hermite-Hahadard, Fejér, and Pachpatte types within up and down (U·D) relations and over n...

We study the dynamical simulation of open quantum spin chain with nearest neighboring coupling, where each spin in the chain is associated with a harmonic bath. This is an extension of our previous work [G. Wang and Z. Cai, J. Chem. Theory Comput., 19, 8523--8540, 2023] by generalizing the application of the inchworm method and the technique of mod...

We are pleased to announce the first international congress: Mediterranean Conference on Neutrosophic Theory (MeCoNeT 2024) which will be held in Messina, Italy at the Accademia Peloritana dei Pericolanti on 24th and 25th September 2024 in a hybrid format, i.e. ensuring participation both in presence and online on the Teams platform. MeCoNeT 2024 i...

We derive a general formula for the gravitational free energy of Euclidean supersymmetric solutions to $D=4$, $\mathcal{N}=2$ gauged supergravity coupled to vector multiplet matter. This allows one to compute the free energy without solving any supergravity equations, just assuming the solutions exist. As well as recovering some known results in th...

Molecular simulations provide significant insights into the relationship between the release of a macromolecule from charged droplets and its charge state. These simulations also help determine the possible location of the charge in macroions detected by mass spectrometry. However, several significant challenges must be considered in the modeling p...

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2022, 19(1): 109-121]. This paper outlines the improved modularity and new capabilities implemented in ipie. We highlight the ease of incorporating different trial and walker type...

We investigate the performance of time-dependent density functional theory (TDDFT) for reproducing high-level reference x-ray absorption spectra of liquid water and water clusters. For this, we apply the integrated absolute difference (IAD) metric, previously used for x-ray emission spectra of liquid water [T. Fransson and L. G. M. Pettersson, J. C...

The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly correlated systems, while balancing the static and dynamical correlations on an equal footing. This preprint presents a...

Localization procedures are an important tool for analysis of complex systems in quantum chemistry, since canonical molecular orbitals are delocalized and can, therefore, be difficult to align with chemical intuition and obscure information at the local level of the system. This especially applies to calculations obeying periodic boundary condition...

The complete description of energy and material transport within the Generalized energy-conserving dissipative particle dynamics with mass transfer (GenDPDE-M) methodology is presented. In particular, the dynamic coupling between mass and energy is incorporated into the GenDPDE-M, which was previously introduced with dynamically decoupled fluxes (J...

A bstract We extract the top-quark mass value in the on-shell renormalization scheme from the comparison of theoretical predictions for pp → $$ t\overline{t} $$ t t ¯ + X at next-to-next-to-leading order (NNLO) QCD accuracy with experimental data collected by the ATLAS and CMS collaborations for absolute total, normalized single-differential and do...

The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to sometimes break molecular symmetries. An example of this is the benzene molecule, for which PZ-SIC predicts a symmetry-broken electron density and molecular geometry, since...

In the digital age, understanding how information is structured and communicated is pivotal. Semiotics, the study of signs and symbols, provides a rich theoretical framework for this purpose. This paper delves into the semiotics of three-dimensional lookup tables, a fundamental data structure used across various fields. By viewing these tables thro...

Objectives: To explore the least upper bound of graphs by radio contra harmonic labeling. Methods: Contra harmonic mean function or , radio mean labeling condition and radio harmonic mean labeling are used. Findings: Here we introduce radio contra harmonic mean labeling and its least upper bound, designated as radio contra harmonic mean number, by...

Solitons in nematic liquid crystals facilitate the rapid transport and sensing in microfluidic systems. Little is known about the elementary conditions needed to create solitons in nematic materials. In this study, we apply a combination of theory, computational simulations, and experiments to examine the formation and propagation of solitary waves...

Polarizability (⍺) is a fundamental property which measures the tendency of the electron cloud of an atom, ion, or molecule to be distorted by electric field. Polarizability contributes to important physical properties such as molecular interactions or dielectric constants; thus, it is essential to have accurate polarizabilities in molecular simula...

We study generalized global symmetries and their ’t Hooft anomalies in 3d \mathcal{N}=4 𝒩 = 4 superconformal field theories (SCFTs). Following some general considerations, we focus on good quiver gauge theories, comprised of balanced unitary nodes and unbalanced unitary and special unitary nodes. While the global form of the Higgs branch symmetry g...

Digital data transmission and storage are indispensable components for our contemporary information-driven society. As data volumes keep increasing, the need for efficient coding schemes grows. This paper gives a novel coding scheme for generating sixteen codes from generators with quaternary codes, thereby offering a significant increase in data r...

This paper focuses on market changes due to exogenous effects. The standard implied volatility is shown to be insufficient for a proper detection and analysis of this type of risk. This is mainly because such changes are usually dominated by endogenous effects coming from a specific trading mechanism or natural market dynamics. A methodologically u...

In the vast expanse of the cosmos, the universe unfolds through processes that mirror the operations of a vast, intricate computation. "How the Universe Solves Its Own Problems" delves into the provocative idea that the universe itself might be fundamentally a computational entity, utilizing principles of information processing to evolve, structure...

A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photo-electron/UV-VIS absorption spectra as well as time-dependent properties for non-adiabatic vibronic models, going beyond the Born–Oppenheimer approximation. A detailed derivation of the equations of motion and a motivation for the ansatz are present...

The discovery of the law of the wall, the log-law including the von Kármán constant, is seen to be one of the biggest accomplishments of fluid mechanics. However, after more than ninety years, there is still a controversial debate about the validity and universality of the law of the wall. In particular, evidence in favor of a universal log-law was...

"Quantum Semiotics of Consciousness: An Integration with ORCH-OR Theory" embarks on an interdisciplinary journey to unravel the enigmatic nature of consciousness by weaving together the threads of quantum physics, semiotics, and computational theory with the pioneering insights of the Orchestrated Objective Reduction (ORCH-OR) theory. This explorat...

We present a review of a series of contact maps for the determination of native interactions in proteins and nucleic acids based on a distance threshold. Such contact maps are mostly based on physical and chemical construction, and yet they are sensitive to some parameters (e.g., distances or atomic radii) and can neglect some key interactions. Fur...

In "Mathematical DNA: Holographic Dimensional Decryption," we embark on an interdisciplinary journey, blending the realms of theoretical physics, biology, and mathematics to explore a groundbreaking hypothesis: the application of the holographic principle to the molecular world of DNA. This exploration is not just an academic endeavor; it's a quest...

This review outlines the main results which lead to understanding the dual nature of the chemical bond in diatomic beryllium molecule in the ground X 1 Σ + g state. It has been shown that the beryllium atoms are covalently bound at low-lying vibrational energy levels (ν = 0 − 4), while at higher ones (ν = 5 − 11) they are bound by van der Waals for...

In composition theory, computer security, and engineering are all closely related fields under which cryptography, a technology that deals with data security, falls. However, the complexity of cryptographic systems must be increased due to the attackers' use of powerful computers. El Gamal encryption and the Polybius square were bypassed in this st...

Molecular simulations serve as indispensable tools for investigating the kinetics and elucidating the mechanism of hindered ion transport across nanoporous membranes. In particular, recent advancements in advanced sampling techniques have made it possible to access translocation timescales spanning several orders of magnitude. In our prior study [S...

Neuroimaging studies have demonstrated extensive brain functional alterations in cognitive and motor functional areas in Type 2 diabetes mellitus (T2DM) with diabetic peripheral neuropathy (DPN), suggesting potential alterations in large‐scale brain networks related to DPN and associated cognition and motor dysfunction. In this study, using resting...

Fractional calculus and convex inequalities combine to form a comprehensive mathematical framework for understanding and analyzing a variety of problems. This note develops Hermite-Hadamard, Fejér, and Pachpatte type integral inequalities within pseudo left-right order relations by applying fractional operators with non-singular kernels. Recently,...

The burgeoning field of Artificial Intelligence (AI) is deeply intertwined with the principles of the Theory of Computation (ToC), offering a rich landscape for algorithmic exploration and theoretical inquiry. This research article delves into the intricate relationship between algorithms and AI from a ToC perspective, aiming to uncover fundamental...

Neste trabalho realizamos a revisão de seis artigos científicos sobre a evasão escolar que utilizaram Aprendizagem de Máquina como metodologia para detectar as possíveis causas. A metodologia utilizada por esta pesquisa é a bibliográfica, pois investigou-se quais são os temas e elementos técnicos de cada um dos artigos, principalmente em relação a...

The investigation of epidemiological scenarios characterized by chaotic dynamics is crucial for understanding disease spread and improving disease control strategies. Motivated by dengue fever epidemiology, in this study we introduce the SIRSIRUV model, which accounts for differences between primary and secondary infections and explicit disease vec...

Mobile robots have become increasingly important across various sectors and are now essential in agriculture due to their ability to navigate effectively and precisely in crop fields. Navigation involves the integration of several technologies, including robotics, control theory, computer vision, and artificial intelligence, among others. Challenge...

The Hamiltonian of an isolated quantum-mechanical system determines its dynamics and physical behavior. This study investigates the possibility of learning and utilizing a system's Hamiltonian and its variational thermal state estimation for data analysis techniques. For this purpose, we employ the method of quantum Hamiltonian-based models for the...

In "The Metaphysical Computation Power of the Human Brain Relative to Black Holes," we embark on an intellectual odyssey to explore one of the most fascinating frontiers of science and philosophy. This study delves into the concept of Metaphysical Computation Power (MCP), a speculative measure that seeks to quantify and compare the computational ca...

In a recent study [J. Chem. Theory Comput. 2021, 17, 1457–1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized gradient approximation (GGA), meta-GGA (mGGA), as well as global hybrid (GH) and range-separated (RS) hybrid functionals by assessm...

p>A four-dimensional (4D) general super-resolution imaging method (called PSF modulation method) was developed via modulation of an arbitrary point-spread-function (PSF) of an imaging system such as an ultrasound and optical system. The highest image resolution achievable will only be limited by the noises in the images. Theory, computer simulation...

p>A four-dimensional (4D) super-resolution imaging method (called PSF modulation method) was developed via modulation of an arbitrary point-spread-function (PSF) of an imaging system. The highest image resolution achievable will only be limited by the noises in the images. Theory, computer simulations, and experiments were presented. A pulse-echo...

We consider d=2, N=(0,2) SCFTs that can arise from M5-branes wrapping four-dimensional, complex, toric manifolds and orbifolds. We use equivariant localization to compute the off-shell central charge of the dual supergravity solutions, obtaining a result that can be written as a sum of gravitational blocks and precisely agrees with a field theory c...

Original research papers in the areas of algorithms, theory of computation, computational complexity, and combinatorics related to computing are solicited. In addition to theoretical results, we are particularly interested in submissions that report on experimental and applied research of general algorithmic interest. Special consideration will be...

p>A four-dimensional (4D) super-resolution imaging method (called PSF modulation method) was developed via modulation of an arbitrary point-spread-function (PSF) of an imaging system. The highest image resolution achievable will only be limited by the noises in the images. Theory, computer simulations, and experiments were presented. A pulse-echo...

Contemporary society is characterized by diversity and intricacy, necessitating more meaningful learning experiences. To meet these evolving needs, the incorporation of computational systems into education must acknowledge the distinctive characteristics of learners. Therefore, we conducted a Systematic Mapping Study (SMS) to investigate technologi...

In graph theory, the concept of domination is essential in a variety of domains. It has broad applications in diverse fields such as coding theory, computer network models, and school bus routing and facility location problems. If a fuzzy graph fails to obtain acceptable results, neutrosophic sets and neutrosophic graphs can be used to model uncert...