Electronic structure methods | Density functional theory
Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed by the group of Prof. Donald Truhlar at the University of Minnesota.These functionals are based on the meta-GGA approximation, i.e. they include terms that depend on the kinetic energy density, and are all based on complicated functional forms parametrized on high-quality benchmark databases.These functionals can be used for traditional quantum chemistry and solid-state physics calculations. The Myz functionals are widely used and tested in the quantum chemistry community. Independent evaluations of the strengths and limitations of the Minnesota functionals with respect to various chemical properties have, however, cast doubts on the accuracy of Minnesota functionals. Some regard this criticism to be unfair. In this view, because Minnesota functionals are aiming for a balanced description for both main-group and transition-metal chemistry, the studies assessing Minnesota functionals solely based on the performance on main-group databases yield biased information, as the functionals that work well for main-group chemistry may fail for transition metal chemistry. A study in 2017 highlighted the poor performance of Minnesota functionals on atomic densities. Some others have refuted this criticism claiming that focusing only on atomic densities (including chemically unimportant, highly charged cations) is hardly relevant to real applications of density functional theory in computational chemistry. A recent study has found this to be the case: for Minnesota functionals (which are very popular in computational chemistry for calculating energy-related quantities), the errors in atomic densities and in energetics are indeed decoupled, and the Minnesota functionals perform better for diatomic densities than for the atomic densities. The study concludes that atomic densities do not yield an accurate judgement of the performance of density functionals. Minnesota functionals have also been shown to reproduce chemically relevant Fukui functions better than they do the atomic densities. Minnesota functionals are available in a large number of popular quantum chemistry computer programs. (Wikipedia).
What is Functional Programming?
We will discuss the state of functional programming in brief across several languages. Also a discussion on the broader goals of functional programming and this meetup. EVENT: OKC FP 2020 SPEAKER: Scott Murphy PUBLICATION PERMISSIONS: The conference organizer provided Coding Tech wit
From playlist Functional Programming
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See the other videos in this series: https://www.youtube.com/playlist?list=PLn8PRpmsu08owzDpgnQr7vo2O-FUQm_fL Functional, logical, and physical architectures are important tools for designing complex systems. We describe what architectures are and how they contribute to the early stages of
From playlist Systems Engineering
The Essence of Functional Programming
This talk dives into the origins of functional programming, going all the way back to where the term was first introduced, to see how it evolved over time into our modern understanding of what FP essentially involves. PUBLICATION PERMISSIONS: Original video was published with the Creative
From playlist Functional Programming
Functional Programming for Beginners: Pure Functions Explained
Why is it that pure functions can’t use mutable states in most cases, and how do you fight mutability by working with immutable values? Check it out in this live coding session by Michal Plachta, the author of Grokking Functional Programming. Watch the full video at: http://mng.bz/J24a 📚
From playlist Functional Programming
Using the vertical line test to determine if a graph is a function or not
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A Skeptics Guide To Functional STYLE JavaScript
With modern JavaScript, we have seen a rise in ‘functional style’ javascript popularity. This style introduces a whole slew of terms and patterns that have different connotations depending on who you are talking to. Phrases like purity, higher order functions, and currying are thrown aroun
From playlist Functional Programming
What are the important things to know about the graph of a function
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From playlist Characteristics of Functions
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From playlist Characteristics of Functions
An Introduction to Functional Programming
We've all heard of functional programming, but how can you apply it to your existing code? In this talk by Eric Normand, author of 📖 Grokking Simplicity | http://mng.bz/oGXN 📖 DISCOUNT CODE ⭐ WATCHNORMAND40 ⭐ you will learn to identify the hardest code to test, make it more testabl
From playlist Functional Programming
Python for Data Analysis: Chi-Squared Tests
This video covers the basics of how to perform chi-squared tests in Python. Subscribe: ► https://www.youtube.com/c/DataDaft?sub_confirmation=1 This is lesson 25 of a 30-part introduction to the Python programming language for data analysis and predictive modeling. Link to the code notebo
From playlist Python for Data Analysis
Introduction to R: T-Tests (Hypothesis Testing)
This is lesson 24 of a 30-part introduction to the R programming language for data analysis and predictive modeling. Link to the code notebook below: Intro to R: Hypothesis Testing https://www.kaggle.com/hamelg/intro-to-r-part-24-Hypothesis-Testing This lesson covers statistical hypothes
From playlist Introduction to R
Python for Data Analysis: Hypothesis Testing and T-Tests
This video covers the basics of statistical hypothesis testing and t-tests in Python. This video explains the basics of statistical hypothesis testing and shows how to run one-way, two-way and paired t-tests in Python. Subscribe: ► https://www.youtube.com/c/DataDaft?sub_confirmation=1 Th
From playlist Python for Data Analysis
webMathematica as the Engine to Deliver Homework to Students
The University of Minnesota has deployed the Minnesota Online Learning System (MOLS) using webMathematica to deliver online assessments to students. The project grew from a desire to replace other products with a locally hosted system. Over 8,000 students annually use MOLS for placement ex
From playlist Wolfram Technology Conference 2020
Excel Magic Trick 1354: Rank with Criteria: Rank Football Teams by Total Wins & Division Wins
Download Files: Start File and Finished File: https://excelisfun.net/files/EMT1354.xlsx Excel Magic Trick 1354: Rank with Criteria: Rank Football Teams by Total Wins & Division Wins Download File: http://people.highline.edu/mgirvin/excelisfun.htm See how to use RANK.EQ and COUNTIFS fun
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Galaxy Community Conference 2016, Indiana University - Bloomington | https://gcc2016.iu.edu/ https://gcc16.sched.com/event/21aa966c9090116102442099f75af524# Authors: Pratik Jagtap, University of Minnesota Getiria Onsongo, University of Minnesota Candace Guerrero, University of Minnesota
From playlist 2016 Galaxy User Community Conference (GCC16)
Smartphones: A New Model for Energy Efficiency?
Thanks to the University of Minnesota for sponsoring this video! http://twin-cities.umn.edu/ MinuteEarth and the University of Minnesota are not affiliated with Apple Inc. or any other smartphone manufacturers and do not endorse any of the products mentioned in this video. The way smartpho
From playlist Society, Culture & Technology
Why Biodiversity Is Good For The Economy
Research suggests that more diverse ecosystems are better for the bottom line. Thanks to the University of Minnesota for sponsoring this video! http://twin-cities.umn.edu/ Credits (and Twitter handles): Script Writer: Peter Reich Script Editor: Kate Yoshida (@KateYoshida) Video Illustr
From playlist Society, Culture & Technology
International Relations 101 (#17): The Algebraic Bargaining Model of War
Download chapter two of The Rationality of War for free: https://wjspaniel.files.wordpress.com/2014/07/rationality-of-war-chapter-2.pdf Buy The Rationality of War on Amazon: https://www.amazon.com/Game-Theory-101-Rationality-War/dp/1500685658/ http://gametheory101.com/courses/internation
From playlist William Spaniel: International Relations 101
Why Did T Rex Have Such Tiny Arms?
It's easy to assume that every trait - including stubby arms on a terrifying predator - must be beneficial, but the forces of evolution don't really work like that. Thanks to the University of Minnesota for sponsoring this video! http://twin-cities.umn.edu/ Thanks also to our supporters
From playlist Evolution
The Shape of Functional Programming - O'Reilly Webcast
You may have heard the news that functional programming is in and object-oriented programming is out. Well, that's not actually true, but it's safe to say that functional programming is grabbing the attention of more and more software developers. A rapidly growing programming paradigm, fun
From playlist O'Reilly Webcasts 3