Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules

2014 ◽  
Vol 16 (41) ◽  
pp. 22694-22705 ◽  
Author(s):  
Nicholas J. Mayhall ◽  
Paul R. Horn ◽  
Eric J. Sundstrom ◽  
Martin Head-Gordon
Keyword(s):  
Configuration Interaction ◽  
Black Box ◽  
Strongly Correlated ◽  
Spin Flip ◽  
Box Method

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

2018 ◽  
Author(s):  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Single Molecule ◽  
Double Exchange ◽  
Computational Effort ◽  
Strongly Correlated ◽  
Single Molecule Magnets ◽  
New Approach ◽  
Spin Flip ◽  
Model Hamiltonian ◽  
Simultaneous Existence ◽  
Exchange Parameters

<div>Many multiconfigurational systems, such as single-molecule magnets, are difficult to study using traditional computational methods due to the simultaneous existence of both spin and spatial degeneracies. In this work, a new approach termed n-spin-flip Ionization Potential/Electron Affinity (<i>n</i>SF-IP or <i>n</i>SF-EA) is introduced which combines the spin-flip method of Anna Krylov with particle-number changing IP/EA methods. We demonstrate the efficacy of the approach by applying it to the strongly-correlated N<sub>2</sub><sup>+</sup> as well as several double exchange systems. We also demonstrate that when these systems are well-described by a double exchange model Hamiltonian, only 1SF-IP/EA is required to extract the double exchange parameters and accurately predict energies for the low-spin states. This significantly reduces the computational effort for studying such systems. The effects of including additional excitations (using a RAS-<i>n</i>SF-IP/EA scheme) are also examined, with particular emphasis on hole and particle excitations.</div>

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

2018 ◽  
Author(s):  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Single Molecule ◽  
Double Exchange ◽  
Computational Effort ◽  
Strongly Correlated ◽  
Single Molecule Magnets ◽  
New Approach ◽  
Spin Flip ◽  
Model Hamiltonian ◽  
Simultaneous Existence ◽  
Exchange Parameters

<div>Many multiconfigurational systems, such as single-molecule magnets, are difficult to study using traditional computational methods due to the simultaneous existence of both spin and spatial degeneracies. In this work, a new approach termed n-spin-flip Ionization Potential/Electron Affinity (<i>n</i>SF-IP or <i>n</i>SF-EA) is introduced which combines the spin-flip method of Anna Krylov with particle-number changing IP/EA methods. We demonstrate the efficacy of the approach by applying it to the strongly-correlated N<sub>2</sub><sup>+</sup> as well as several double exchange systems. We also demonstrate that when these systems are well-described by a double exchange model Hamiltonian, only 1SF-IP/EA is required to extract the double exchange parameters and accurately predict energies for the low-spin states. This significantly reduces the computational effort for studying such systems. The effects of including additional excitations (using a RAS-<i>n</i>SF-IP/EA scheme) are also examined, with particular emphasis on hole and particle excitations.</div>

scholarly journals Black-Box-Based Mathematical Modelling of Machine Intelligence Measuring

Mathematics ◽  
2021 ◽  
Vol 9 (6) ◽  
pp. 681
Author(s):  
László Barna Iantovics
Keyword(s):  
Problem Solving ◽  
Scientific Literature ◽  
Real Life ◽  
Intelligent Agent ◽  
Difficult Problem ◽  
Black Box ◽  
Machine Intelligence ◽  
Agent Based ◽  
Np Hard Problem ◽  
Box Method

Current machine intelligence metrics rely on a different philosophy, hindering their effective comparison. There is no standardization of what is machine intelligence and what should be measured to quantify it. In this study, we investigate the measurement of intelligence from the viewpoint of real-life difficult-problem-solving abilities, and we highlight the importance of being able to make accurate and robust comparisons between multiple cooperative multiagent systems (CMASs) using a novel metric. A recent metric presented in the scientific literature, called MetrIntPair, is capable of comparing the intelligence of only two CMASs at an application. In this paper, we propose a generalization of that metric called MetrIntPairII. MetrIntPairII is based on pairwise problem-solving intelligence comparisons (for the same problem, the problem-solving intelligence of the studied CMASs is evaluated experimentally in pairs). The pairwise intelligence comparison is proposed to decrease the necessary number of experimental intelligence measurements. MetrIntPairII has the same properties as MetrIntPair, with the main advantage that it can be applied to any number of CMASs conserving the accuracy of the comparison, while it exhibits enhanced robustness. An important property of the proposed metric is the universality, as it can be applied as a black-box method to intelligent agent-based systems (IABSs) generally, not depending on the aspect of IABS architecture. To demonstrate the effectiveness of the MetrIntPairII metric, we provide a representative experimental study, comparing the intelligence of several CMASs composed of agents specialized in solving an NP-hard problem.

scholarly journals Desaign of Converter Hijri Calendar to Ad Calendar for Determaning Islamic Great Days Using Matlab

2017 ◽  
Vol 2 (1) ◽  
pp. 109
Author(s):  
Uzlifa Khanifatul Muttaqi
Keyword(s):  
Interface Design ◽  
Design Method ◽  
Black Box ◽  
Feasibility Analysis ◽  
Matlab Software ◽  
Analysis Application ◽  
Box Method ◽  
Conversion Tool

<div style="text-align: justify;">This research is motivated by the importance of knowing an Islamic great day calendar on AD calendar. It was intended to answer the question: How to design converter Hijri calendar to AD calendar for determining Islamic great days using Matlab? The research used ‘design’ method, because it was one of activities to translate the result of analysis to software form and also used to develop an existing application. This application made by a Matlab software. Matlab was a conversion tool to determine Islamic great days. Data of this research was obtained from questionnaire. And all the questionnaire datum was used to design application. The technique of feasibility analysis application was obtained from a validation. It was using black-box method. The result showed that the application was made by three ways: First, making an appearance in GUI Matlab appropriate with interface design application. Second, entering the script in each menu of application. Third, entering JD formula in application that were already functioning. ©2016 JNSMR UIN Walisongo. All rights reserved.</div>

scholarly journals Sistem Monitoring Jentik Nyamuk Di Desa Muktiharjo Berbasis Mobile

2016 ◽  
Vol 4 (1) ◽  
pp. 26
Author(s):  
Arief Puji Eka Prasetya ◽  
Oky Dwi Nurhayati ◽  
Kurniawan Teguh Martono
Keyword(s):  
Aedes Aegypti ◽  
Dengue Fever ◽  
Programming Language ◽  
Rural Areas ◽  
Black Box ◽  
The Public ◽  
Final Project ◽  
Box Method ◽  
Urban And Rural Areas ◽  
The Village

High dengue fever cases strongly influenced by the behavior of the public them self. Almost most of the territory in urban and rural areas can be considered as potentially endemic. In the development of the Center of Desease Control give serious action against the locations of the potential for development of the Aedes Aegypti. One way that can be done in order to prevent the environment to being free of dengue wiggler is through some sort of surveys. This monitoring system is designed using Waterfall methodology using the programming language such as Javascript, PHP, CodeIgniter framework, AngularJS, and Ionic also using MySQL database. A needs analysis conducted by interviewing one of the members of Center of Desease Control’s member and the Village Head of Muktiharjo so that the design could be done, appropriate and well targeted. The results of the final project is mobile and desktop applications that can change the performance of the JUMANTIK (Mosquito Eradication Officers) with more modern, neat, and systematic application so that the data obtained can meet the desired needs. The system that has been designed has been tested using black-box method and the results of these tests indicate that all the functions contained in this system has worked well.

Superconducting Pairs in Clusters and in the Cu-O Plane

1999 ◽  
Vol 13 (09n10) ◽  
pp. 1195-1200
Author(s):  
Michele Cini ◽  
Adalberto Balzarotti ◽  
Gianluca Stefanucci
Keyword(s):  
Configuration Interaction ◽  
Interaction Mechanism ◽  
Second Order ◽  
Flux Quantization ◽  
Spin Flip ◽  
Full Plane ◽  
Superconducting Pairing ◽  
Exact Diagonalisation

Recently, by exact diagonalisation methods, we reported superconducting pairing and flux quantization in Cu-O Hubbard clusters of up to 21 atoms. The pairing is due to a configuration interaction mechanism driven by symmetry, and arises when the least bound holes have vanishing mutual repulsion ( W =0 pairs). The second-order, spin-flip interaction leads to a net attraction for the singlet and repulsion for the triplet. Here we show that electron bound pairs also exist and show similar flux quantization properties. Then, we extend the theory of pairing to the full plane and to all orders.

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