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# Theory of Computation - Science topic

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Publications related to Theory of Computation (2,023)
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We study an enhanced version of the Morse degeneration of Fukaya A∞\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$A_\infty$$\end{document} category with higher compos...
Article
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In order to study the overall low entrepreneurial enthusiasm of college students, a method was proposed based on the cognitive intention and path choice of college students’ entrepreneurship from the perspective of individual and group cooperation. The method briefly introduces the achievement motivation theory, entrepreneurial intention theory, en...
Preprint
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Artificial neural networks (ANNs) for material modeling have received significant interest. We recently reported an adaptation of ANNs based on Boltzmann machine (BM) architectures to an ansatz of the multiconfigurational many-electron wavefunction, designated neural-network quantum state (NQS), for quantum chemistry calculations [Yang et al., J. C...
Chapter
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Multi-Chaos, Fractal and Multi-Fractional Artificial Intelligence of Different Complex Systems is an edited book that addresses different uncertain processes inherent in the complex systems, attempting to provide global and robust optimized solutions distinctively through multifarious methods, technical analyses, modeling, optimization processes, n...
Preprint
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We study two-to-two scattering amplitudes of a scalar particle of mass $m$. For simplicity, we assume the presence of $\mathbb{Z}_2$ symmetry and that the particle is $\mathbb{Z}_2$ odd. We consider two classes of amplitudes: the fully nonperturbative ones and effective field theory (EFT) ones with a cut-off scale $M$. Using the primal numerical me...
Article
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An essential problem in the design of holographic algorithms is to decide whether the required signatures can be realized by matchgates under a suitable basis transformation. For domain size two, Cai and Choudhary (2007, 2009) characterized all functions directly realizable as matchgate signatures without a basis transformation, and Cai and Lu (The...
Article
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We observed our newly developed tetrahydro-1,2,4-triazines, including triazene moieties (THTA), namely, 6-((1E)-1-((2E)-(4-(((Z)-1-(2,4-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazin-5-yl) ethylidene) triaz-1-en-1-yl)piperazin-1-yl) triaz-2-en-1-ylidene) ethyl)-2,4-diphenyl-2,3,4,5-tetrahydro-1,2,4-triazine (THTA-I), and 1-((E)-((E)-1-(2,4-diphenyl-2,3,...
Preprint
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Transition path theory computes statistics from ensembles of reactive trajectories. A common strategy for sampling reactive trajectories is to control the branching and pruning of trajectories so as to enhance the sampling of low probability segments. However, it can be challenging to apply transition path theory to data from such methods because d...
Article
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Islamic Studies learning in Nigeria recently has witnessed some drawbacks; many Muslim students who are supposed to register for the subject at the senior school level have turned it down in favour of other subjects. Earlier studies centred on teachers and students of Islamic Studies to address this problem. The researcher in this study took cogniz...
Article
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A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density; this methodology is named three steps systematic parameterization proced...
Article
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Enterprise financial analysis has a far-reaching impact on modern enterprise management decision-making and plays a role that cannot be ignored. Financial status is related to the life and death of an enterprise and is the lifeline of an enterprise. Fast and efficient financial analysis can provide reliable and accurate decision-making information...
Article
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A recently proposed tailored approach based on the distinguishable cluster method and the stochastic FCI solver, FCIQMC [J. Chem. Theory Comput. 2020, 16, 5621], is extended to open-shell molecular systems. The method is employed to calculate spin gaps of various Fe(II) complexes, including a Fe(II) porphyrin model system. Both distinguishable clus...
Article
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The rationalization of non‐covalent binding trends is both of fundamental interest and provides new design concepts for biomimetic molecular systems. Cucurbit[n]urils (CBn) are known for a long time as the strongest synthetic binders for a wide range of (bio)organic compounds in water. However, their host‐guest binding mechanism remains ambiguous d...
Conference Paper
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O ensino superior brasileiro de Computação está sofrendo uma grande pressão nesta fase que se encaminha para uma pós-pandemia. Os sintomas de um desalinhamento com as necessidades da sociedade e das empresas de Computação já vinham sendo percebidos, e a pandemia, com a consolidação de formas de trabalho híbrido, reforçou essa percepção. A formação...
Preprint
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That the exact quantum S-matrix of $\text{T}\overline{\text{T}}$-deformed field theories is known has interesting consequences for their perturbative renormalisation. Recent investigations into the interplay between renormalisation and integrable deformations have focused on those cases where the (undeformed) seed theories are integrable. In this p...
Preprint
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We present our blind predictions for the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL), 9th challenge, focusing on binding of WP6 (carboxy-pillar[6]arene) with ammonium/diammonium cationic guests. Host-guest binding free energies have been calculated using the recently developed virtual double system single box approach, ba...
Article
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It is commonly assumed that usage of the word “computer” in the brain sciences reflects a metaphor. However, there is no single definition of the word “computer” in use. In fact, based on the usage of the word “computer” in computer science, a computer is merely some physical machinery that can in theory compute any computable function. According t...
Preprint
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The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. This is particularly so for calculations based on 4-component relativistic Hamiltonians, which generally employ uncontracted basis sets and lead to large virtual molecular...
Article
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The behavior of proteins is closely related to the protonation states of the residues. Therefore, prediction and measurement of pK a are essential to understand the basic functions of proteins. In this work, we develop a new empirical scheme for protein pK a prediction that is based on deep representation learning. It combines machine learning with...
Conference Paper
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The document-centric perception of Information Systems became ubiquitous recently. Not only the output, input, and internally stored data collections appear as documents but the representation of Business Processes and the artifacts of Enterprise Architecture. For this reason, the document-centric approaches for understanding the behavior of Inform...
Poster
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We discuss the definition of the Disk and Sphere Partition Functions in String Theory both in Flat Space and in backgrounds comprising an AdS 3 factor. Albeit the zero-point amplitudes are fundamental quantities in String Theory, computing them is particularly challenging. In fact, it involves dealing with the non-compactness of the Conformal Killi...
Article
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Significance Prochlorococcus is the smallest and most abundant photosynthetic organism on Earth and is thought to be confined to low-latitude regions by its requirement for warm waters. Latitudinal transects in the North Pacific, however, demonstrate that the poleward decrease of this species occurs across a wide range of temperatures. An additiona...
Preprint
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This work investigates origins of cation ordering of double perovskites using first-principles theory computations combined with machine learning (ML). We have considered various possible oxidation states of A, A', B and B' from the family of transition metal ions to construct datasets. A conventional framework employing traditional ML classificati...
Preprint
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The behavior of proteins is closely related to the protonation states of the residues. Therefore, prediction and measurement of pKa are essential to understand the basic functions of proteins. In this work, we develop a new empirical scheme for protein pKa prediction that is based on deep representation learning. It combines machine learning with a...
Preprint
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Integrable models of statistical mechanics play a prominent role in modern mathematical physics, especially in conformal field theory, knot theory, combinatorics, topology, etc. In this brief review, we discuss a program of constructing integrable lattice spin models with the nearest neighbor interaction using methods inspired by the supersymmetric...
Article
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We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput.,2016, 28, 5881], that allows for a significant reduction of the computational cost without significantly compromising its accuracy....
Article
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This paper is motivated by seeking the exact complexity of resolution refutation of Tseitin formulas. We prove that the size of any regular resolution refutation of a Tseitin formula $${\rm T}(G, c)$$ based on a connected graph $${G} =(V, E)$$ is at least $$2^{\Omega({\rm tw}(G)/ \log |V|)}$$, where $${\rm tw}(G)$$ denotes the treewidth of a graph...
Presentation
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Linear algebra is used in most sciences and fields of engineering, because it allows modeling of many natural phenomena. We discuss applications of linear algebra in Computer Generating Codes, Markov Chains, Electric Circuits, Linear Recurrence Relations, Graph Theory, Computer Graphics, Data Fitting, Conic Sections and Satellite Motion.
Preprint
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Extending on previous work by Riera et al. [J. Chem. Theory Comput. 16, 2246 (2020)], we introduce a second generation family of data-driven many-body MB-nrg models for CO2 and systematically assess how the strength and anisotropy of the CO2-CO2 interactions affect the models' ability to predict vapor, liquid, and vapor-liquid equilibrium propertie...
Article
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This study aims to focus on the basic components of computational thinking (CT) and to investigate its relationship with competencies/skills in the 21st century and establish new relationships in the context of developing computational thinking in the educational environments. Based on this approach, in the first stage, definitions of computing, co...
Article
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A bstract Following our earlier work we establish kinematic endpoint relations for baryon decays using the Wigner-Eckart theorem and apply them to $$\frac{1}{2}\to \frac{1}{2}$$ 1 2 → 1 2 and $$\frac{1}{2}\to \frac{3}{2}$$ 1 2 → 3 2 baryon transitions. We provide angular distributions at the kinematic endpoint which hold for the generic d = 6 m...
Conference Paper
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As data sources become ever more numerous, classification for multi-view data represented by heterogeneous features has been involved in many data mining applications. Most existing methods either directly concatenate all views or separately tackle each view, neglecting the correlation and diversity among views. Moreover, they often encounter an ex...
Article
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Abstract Designing a Training Program Based on The Connectivism Theory to Measure its Impact on Secondary Students' Academic Achievement in The Computer Subject and Developing Their Computational Thinking Skills, and Their Attitude Towards Learning the Subject This research aimed at designing and implementing a training program based on the Connect...
Article
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Machine learning could also be a significant application of quantum computing in the coming years, but challenges remain as near-term devices have a limited number of physical qubits and high error rates. Also, the topic of quantum computing brings together ideas from classical scientific theory, computing, and physics. It, therefore, features a fu...
Article
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Every biological image contains quantitative data that can be used to test hypotheses about how patterns were formed, what entities are associated with one another, and whether standard mathematical methods inform our understanding of biological phenomena. In particular, spatial point distributions and polygonal tessellations are particularly amend...
Preprint
Full-text available
The behavior of proteins is closely related to the protonation states of the residues. Therefore, prediction and measurement of pKa are essential to understand the basic functions of proteins. In this work, we develop a new empirical scheme for protein pKa prediction that is based on deep representation learning. It combines machine learning with a...
Conference Paper
Full-text available
An optimal transportation map finds the most economical way to transport one probability measure to the other. It has been applied in a broad range of applications in vision, deep learning and medical images. By Brenier theory, computing the optimal transport map is equivalent to solving a Monge-Ampère equation. Due to the highly non-linear nature,...
Article
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Graph theory is an important subject in mathematics. Applications in many fields like Logical Algebra, Coding theory, Computer networking and Engineering communications. Theory of domination is one of the most active areas of research in graph theory in last few decades. Zelinka [9] was the person who first coined the phrase "total signed dominatin...
Preprint
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A recently developed model chemistry (denoted as junChS [Alessandrini et al J. Chem. Theory Comput. 2020, 16, 988-1006]) has been extended to the employment of explicitly-correlated (F12) methods. This led us to propose a family of effective, reliable and parameter-free schemes for the computation of accurate interaction energies of molecular compl...
Article
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The paper studies a molecular jet that is formed during a gas outflow through a circular tube from a vessel and determines geometric characteristics of the vessel that reduce the jet slope. Developed software is applicable for studying gas flow in various geometries and uses the GPU for computation.
Article
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In CO2 transformation catalysis, the synthesis of cyclic carbonates using two classes of MOF catalysts viz., zeolitic imidazolate frameworks (ZIF) and MOFs with carboxylate-capped SBUs have gained large attention. Herein we propose the strategy of employing a unified multifunctional framework formed in the metal-centered assembly of imidazole and a...
Preprint
Full-text available
A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges, and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density ((2018) J. Chem. Theory Comput. 14:5949-5958). The second methodology co...
Article
Full-text available
Recently a novel approach to find approximate exchange–correlation functionals in density-functional theory was presented (Mordovina et al 2019 J. Chem. Theory Comput. 15 5209), which relies on approximations to the interacting wave function using density-matrix embedding theory (DMET). This approximate interacting wave function is constructed by u...
Poster
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The ICAMMC 2021 covers a wide range of emerging inter-and multi-disciplinary topics in developing advanced materials and their characterization at multiple length scales, manufacturing, and growing applications of innovative materials. It is an international forum for sharing knowledge and results in theory, computation, synthesis, fabrication, and...
Article
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China's continental basins are rich in shale oil resources and are an important strategic successor area for our country to increase oil and gas reserves and production. Due to the special and complex geological conditions of continental basins, the enrichment rules and main controlling factors of continental shale oil are still not clear enough. T...
Preprint
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In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure transition metals [Tran et al., J. Appl. Phys. 126, 110902 (2019)]. However, since $\bar{g}$ is a constant it i...
Article
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We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in particular when the interacting system is strongly correlated or in an electronically excited state. SAPT(MC)...
Article
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In this article, numerical schemes are proposed for approximating the solutions, possibly measure-valued with concentration (delta shocks), for a class of nonstrictly hyperbolic systems. These systems are known to model physical phenomena such as the collision of clouds and dynamics of sticky particles, for example. The scheme is constructed by ext...
Preprint
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A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born{Oppenheimer molecular dynamics presented in [J. Chem. Theory Comput. 14, 2834 (2018)]. In particular, the MTS algorithm has been modi�ed to enable...
Conference Paper
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View Video Presentation: https://doi.org/10.2514/6.2021-2706.vid The accurate prediction of laminar-turbulent transition is critically important for many aeronautical applications. Transition models that perform satisfactorily at low-Mach numbers were shown not to be suitable for supersonic and hypersonic flows as the transition mechanisms are diff...
Article
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For any fixed graph G, the subgraph isomorphism problem asks whether an n-vertex input graph has a subgraph isomorphic to G. A well-known algorithm of Alon et al. (J ACM 42(4):844–856, 1995. https://doi.org/10.1145/210332.210337) efficiently reduces this to the “colored” version of the problem, denoted G-SUB, and then solves G-SUB in time O(ntw(G)+...
Article
Full-text available
In this article, numerical schemes are proposed for approximating the solutions, possibly measure-valued with concentration (delta shocks), for a class of nonstrictly hyperbolic systems. These systems are known to model physical phenomena such as the collision of clouds and dynamics of sticky particles, for example. The scheme is constructed by ext...
Article
Full-text available
An enumeration kernel as defined by Creignou et al. [Theory Comput. Syst. 2017] for a parameterized enumeration problem consists of an algorithm that transforms each instance into one whose size is bounded by the parameter plus a solution-lifting algorithm that efficiently enumerates all solutions from the set of the solutions of the kernel. We pro...
Article
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A bstract We study the effective dynamics of an open scalar field interacting with a strongly-coupled two-dimensional rotating CFT plasma. The effective theory is determined by the real-time correlation functions of the thermal plasma. We employ holographic Schwinger-Keldysh path integral techniques to compute the effective theory. The quadratic ef...
Article
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A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprising fact that no strong pair-wise interactions between any of the respective components were experime...
Article
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Deep learning (DL) is applied to simulate non-adiabatic molecular dynamics of phenanthrene, using the time-dependent density functional based tight binding (TD-DFTB) approach for excited states combined with mixed quantum–classical propagation. Reference calculations rely on Tully's fewest-switches surface hopping (FSSH) algorithm coupled to TD-DFT...
Preprint
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Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double hybrids for singlet-singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput. 2017, 13, 4307-4323] and our own works on new long-range corrected (LC) double hybrids for singlet-singlet and singlet-triplet excitations [J. Chem. Theory Comput. 2019, 15, 47...
Article
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Precipitation hardening is one of the most important strengthening mechanisms in metallic materials, and thus, controlling precipitation is often critical in optimizing mechanical performance. Also other performance requirements such as functional and degradation properties are critically depending on precipitation. Control of precipitation in meta...
Article
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Dual Bernstein polynomials find many applications in approximation theory, computational mathematics, numerical analysis, and computer-aided geometric design. In this context, one of the main problems is fast and accurate evaluation both of these polynomials and their linear combinations. New simple recurrence relations of low order satisfied by du...
Article
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We investigate the complexity of the Boolean clone membership problem (CMP): given a set of Boolean functions F and a Boolean function f, determine if f is in the clone generated by F, i.e., if it can be expressed by a circuit with F-gates. Here, f and elements of F are given as circuits or formulas over the usual De Morgan basis. Böhler and Schnoo...
Preprint
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We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a non-orthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], that allows for a significant reduction of the computational cost without significantly compromising its accuracy...
Article
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Thesis
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This dissertation aims to model and list the joint device failures of telecommunication optical backbone networks caused by large-scale regional disasters. The use-cases of these failure lists include helping the operators of modern telecommunication networks to meet the predefined Quality-of-Service (QoS) conditions. I divided the problem into th...
Preprint
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We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms. In addition, our approach, which is a generalization of a method recently proposed for molecules [J. Chem. The...