Chapter 1. QM/MM with Auxiliary DFT in deMon2k

QM/MM calculations with deMon2k.

The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementat...

Chapter 3 Recent Developments in Auxiliary Particle Filtering

State space models (SSMs; sometimes termed hidden Markov models, particularly in the discrete case) are very popular statistical models for time series. Such models describe the trajectory of some system of interest as an unobserved E-valued Markov chain, known as the signal process. Let X1 ∼ ν and Xn|(Xn−1 = xn−1) ∼ f(·|xn−1) denote this process. Indirect observations are available via an obse...

Parallelization of the deMon2k code

The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three-center electron repulsion integrals, the numerical integration using a direct grid algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It is shown that geometry optimizations of systems wi...

Chapter 6.2 Dft Techniques for Mixed-signal Integrated Circuits

This chapter presents several design methods that can be used to improve the testability of mixed-signal integrated circuits. This work will begin by outlining the importance of test and its impact on product cost and quality. Following this, we will look at the impact of manufacturing defects on the functional behavior of analog and digital circuits. Subsequently, we shall outline several comm...

1 CHAPTER 1 : Introduction