On the Use of Benchmarks for Multiple Properties
نویسندگان
چکیده
Benchmark calculations provide a large amount of information that can be very useful in assessing the performance of density functional approximations, and for choosing the one to use. In order to condense the information some indicators are provided. However, these indicators might be insufficient and a more careful analysis is needed, as shown by some examples from an existing data set for cubic crystals.
منابع مشابه
Asymptotic properties of the sample mean in adaptive sequential sampling with multiple selection criteria
We extend the method of adaptive two-stage sequential sampling toinclude designs where there is more than one criteria is used indeciding on the allocation of additional sampling effort. Thesecriteria, or conditions, can be a measure of the targetpopulation, or a measure of some related population. We developMurthy estimator for the design that is unbiased estimators fort...
متن کاملAn integrated data envelopment analysis–artificial neural network approach for benchmarking of bank branches
Efficiency and quality of services are crucial to today’s banking industries. The competition in this section has become increasingly intense, as a result of fast improvements in Technology. Therefore, performance analysis of the banking sectors attracts more attention these days. Even though data envelopment analysis (DEA) is a pioneer approach in the literature as of an efficiency measurement...
متن کاملThe use of topological indices to predict thermodynamic properties of amino acids derivatives
In the present investigation the applicability of various topological indices are tested for the QSPR study on 80 amino acids derivatives. Relationship between the Randic' (1X), Balaban (J), Szeged (Sz), Harary (H), Wiener (W), Hyper-Wiener (WW) and Wiener Polarity (WP) indices to the thermodynamic Properties such as thermal energy Eth (J/mol) and heat capacity (CV J/mol. K) of amino acids is r...
متن کاملOn the use of Heronian means in a similarity classifier
This paper introduces new similarity classifiers using the Heronian mean, and the generalized Heronian mean operators. We examine the use of these operators at the aggregation step within the similarity classifier. The similarity classifier was earlier studied with other operators, in particular with an arithmetic mean, generalized mean, OWA operators, and many more. The two classifiers here ar...
متن کاملEfficiency Evaluation of Football Teams in English Premier League: Application of Data Envelopment Analysis
In this paper, the financial efficiency of football clubs in English Premier League during 2016-17 season is determined. From a methodological perspective, we use Data Envelopment Analysis (DEA), a deterministic nonparametric frontier method. In particular, variable returns to scale and slack based measure are employed to assess whether teams are spending more resources than they need to achiev...
متن کاملQSAR models to predict physico-chemical Properties of some barbiturate derivatives using molecular descriptors and genetic algorithm- multiple linear regressions
In this study the relationship between choosing appropriate descriptors by genetic algorithm to the Polarizability (POL), Molar Refractivity (MR) and Octanol/water Partition Coefficient (LogP) of barbiturates is studied. The chemical structures of the molecules were optimized using ab initio 6-31G basis set method and Polak-Ribiere algorithm with conjugated gradient within HyperChem 8.0 environ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Computation
دوره 4 شماره
صفحات -
تاریخ انتشار 2016