Thomas Schraivogel1, Daniel Kats1

  • 1Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

PubMed
概括

一种新的两个决定性可区分的集群 (2D-DCSD) 方法提高了激发状态和激进状态的准确性. 这一进步提高了电子结构计算的计算化学精度.

相关概念视频

Cluster Sampling Method01:20

Cluster Sampling Method

Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
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Outliers and Influential Points01:08

Outliers and Influential Points

An outlier is an observation of data that does not fit the rest of the data. It is sometimes called an extreme value. When you graph an outlier, it will appear not to fit the pattern of the graph. Some outliers are due to mistakes (for example, writing down 50 instead of 500), while others may indicate that something unusual is happening. Outliers are present far from the least squares line in the vertical direction. They have large "errors," where the "error" or residual is the...
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Determination of Expected Frequency01:08

Determination of Expected Frequency

Suppose one wants to test independence between the two variables of a contingency table. The values in the table constitute the observed frequencies of the dataset. But how does one determine the expected frequency of the dataset? One of the important assumptions is that the two variables are independent, which means the variables do not influence each other. For independent variables, the statistical probability of any event involving both variables is calculated by multiplying the individual...
2.2K
Law of Independent Assortment02:03

Law of Independent Assortment

While Mendel’s Law of Segregation states that the two alleles for one gene are separated into different gametes, a different question of how different genes are inherited remains. For example, is the gene for tall plants inherited with the gene for green peas? Mendel asked this question by experimenting with a dihybrid cross; a cross in which both parents are homozygous for two distinct traits resulting in an F1 generation that are heterozygous for both traits.
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Introduction to Test of Independence01:21

Introduction to Test of Independence

In statistics, the term independence means that one can directly obtain the probability of any event involving both variables by multiplying their individual probabilities. Tests of independence are chi-square tests involving the use of a contingency table of observed (data) values.
The test statistic for a test of independence is similar to that of a goodness-of-fit test:
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Sampling Plans01:23

Sampling Plans

Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
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