Search results for "Computational Mathematic"
showing 10 items of 987 documents
Parallel Computing for the study of the focusing Davey-Stewartson II equation in semiclassical limit
2012
The asymptotic description of the semiclassical limit of nonlinear Schrödinger equations is a major challenge with so far only scattered results in 1 + 1 dimensions. In this limit, solutions to the NLS equations can have zones of rapid modulated oscillations or blow up. We numerically study in this work the Davey-Stewartson system, a 2 + 1 dimensional nonlinear Schrödinger equation with a nonlocal term, by using parallel computing. This leads to the first results on the semiclassical limit for the Davey-Stewartson equations.
Validation of Multi-Physics Integrated Procedure for the HCPB Breeding Blanket
2019
The wide range of requirements and constraints involved in the design of nuclear components for fusion reactors makes the development of multi-physics analysis procedures of utmost importance. In the framework of the European DEMO project, the Karlsruhe Institute of Technology (KIT) is dedicating several efforts to the development of a multi-physics analysis tool allowing the characterization of breeding blanket design points which are consistent from the neutronic, thermal-hydraulic and thermal-mechanical points of view. In particular, a procedure developed at KIT is characterized by the implementation of analysis software only. A preliminary step for the validation of such a procedure ha…
Graph-based exploration and clustering analysis of semantic spaces
2019
Abstract The goal of this study is to demonstrate how network science and graph theory tools and concepts can be effectively used for exploring and comparing semantic spaces of word embeddings and lexical databases. Specifically, we construct semantic networks based on word2vec representation of words, which is “learnt” from large text corpora (Google news, Amazon reviews), and “human built” word networks derived from the well-known lexical databases: WordNet and Moby Thesaurus. We compare “global” (e.g., degrees, distances, clustering coefficients) and “local” (e.g., most central nodes and community-type dense clusters) characteristics of considered networks. Our observations suggest that …
Underlying Simple Graphs
2019
Summary In this article the notion of the underlying simple graph of a graph (as defined in [8]) is formalized in the Mizar system [5], along with some convenient variants. The property of a graph to be without decorators (as introduced in [7]) is formalized as well to serve as the base of graph enumerations in the future.
Psi4: an open-source ab initio electronic structure program
2011
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, …
Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/Q5cost Data Model
2014
Code interoperability and the search for domain-specific standard data formats represent critical issues in many areas of computational science. The advent of novel computing infrastructures such as computational grids and clouds make these issues even more urgent. The design and implementation of a common data format for quantum chemistry (QC) and quantum dynamics (QD) computer programs is discussed with reference to the research performed in the course of two Collaboration in Science and Technology Actions. The specific data models adopted, Q5Cost and D5Cost, are shown to work for a number of interoperating codes, regardless of the type and amount of information (small or large datasets) …
New QM/MM implementation of the DFTB3 method in the gromacs package.
2015
The approximate density-functional tight-binding theory method DFTB3 has been implemented in the quantum mechanics/molecular mechanics (QM/MM) framework of the Gromacs molecular simulation package. We show that the efficient smooth particle–mesh Ewald implementation of Gromacs extends to the calculation of QM/MM electrostatic interactions. Further, we make use of the various free-energy functionalities provided by Gromacs and the PLUMED plugin. We exploit the versatility and performance of the current framework in three typical applications of QM/MM methods to solve biophysical problems: (i) ultrafast proton transfer in malonaldehyde, (ii) conformation of the alanine dipeptide, and (iii) el…
Mean Field Linear Quadratic Games with Set Up Costs
2013
This paper studies linear quadratic games with set up costs monotonic on the number of active players, namely, players whose action is non-null. Such games arise naturally in joint replenishment inventory systems. Building upon a preliminary analysis of the properties of the best response strategies and Nash equilibria for the given game, the main contribution is the study of the same game under large population. We also analyze the influence of an additional disturbance in the spirit of the literature on H∞ control. Numerical illustrations are provided. © 2012 Springer Science+Business Media New York.
Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices.
2012
Graph-theoretic matrix representations constitute the most popular and significant source of topological molecular descriptors (MDs). Recently, we have introduced a novel matrix representation, named the duplex relations frequency matrix, F, derived from the generalization of an incidence matrix whose row entries are connected subgraphs of a given molecular graph G. Using this matrix, a series of information indices (IFIs) were proposed. In this report, an extension of F is presented, introducing for the first time the concept of a hypermatrix in graph-theoretic chemistry. The hypermatrix representation explores the n-tuple participation frequencies of vertices in a set of connected subgrap…
Stiffness-Adaptive Taylor method for the integration of non-stiff and stiff kinetic models
1992
A systematic derivation procedure that greatly facilitates the application of the Taylor method to the integration of kinetic models is developed. In addition, an algorithm that gives the integration step as a function of the required level of accuracy is proposed. Using the Taylor method, application of this algorithm is immediate and largely reduces the integration time. In addition, a new method of integration of kinetic models, whose most important feature is the self-adaptability to the stiffness of the system along the integration process, is developed. This “stiffness-adaptive” Taylor method (SAT method) makes use of several algorithms, combining them to meet the particular requireme…