Generalized Gradient Approximation Made Simple
Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present...
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Using thematic analysis in psychology
Increasingly, adult Indigenous language learners are being identified as the “missing generation” of learners who hold great potential to contribute to the revival of Indigenous...
Molecular cloning : a laboratory manual
Molecular Cloning has served as the foundation of technical expertise in labs worldwide for 30 years. No other manual has been so popular, or so influential. Molecular Cloning, ...
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the applicatio...
Controlling the False Discovery Rate: A Practical and Powerful Approach to Multiple Testing
SUMMARY The common approach to the multiplicity problem calls for controlling the familywise error rate (FWER). This approach, though, has faults, and we point out a few. A diff...
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density ...
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
Using multivariate statistics
In this Section: 1. Brief Table of Contents 2. Full Table of Contents 1. BRIEF TABLE OF CONTENTS Chapter 1 Introduction Chapter 2 A Guide to Statistical Techniques: Using the Bo...
Very Deep Convolutional Networks for Large-Scale Image Recognition
In this work we investigate the effect of the convolutional network depth on its accuracy in the large-scale image recognition setting. Our main contribution is a thorough evalu...