Sholl, David

88,35€

Demonstrates how anyone in math, science, and engineering can master DFT calculations

Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids,…

Sukumar, N.

From 110,20€

The origins and significance of electron density in the chemical, biological, and materials sciences

Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability.…

Sahni, Viraht

122,75€

…Schrödinger Theory from the ‘Newtonian’ Perspective of ‘Classical’ Fields Derived from Quantal Sources

Viraht Sahni

3. Quantal Density Functional Theory

Viraht Sahni

4.…

Dreizler, Reiner M.

135,25€

…Foundations of Density Functional Theory: Existence Theorems

Eberhard Engel, Reiner M. Dreizler

3. Effective Single-Particle Equations

Eberhard Engel, Reiner M. Dreizler

4. Exchange-Correlation Energy Functional

…

Sholl, David

88,35€

Demonstrates how anyone in math, science, and engineering can master DFT calculations

Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical…

Sahni, Viraht

131,95€

…Schrödinger Theory from a “Newtonian” Perspective

Viraht Sahni

3. Quantal Density Functional Theory

Viraht Sahni

4. New Perspectives on Hohenberg–Kohn–Sham Density…

Holthausen, Max C.

96,60€

"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance…

Ratcliff, Laura

117,70€

Table of contents

1. Introduction

Laura Ratcliff

2. Density-Functional Theory

Laura Ratcliff

3. Linear-Scaling Methods

Laura Ratcliff

4. Theoretical Spectroscopy

Laura Ratcliff

5. Basis Sets and Band Structures

Laura Ratcliff

6. Conduction States: Methods and Applications

Laura…

Aldecoa, Rafael Tiedra de

136,40€

…Some Estimates Regarding Integrated Density of States for Random Schrödinger Operator with Decaying Random Potentials

Dhriti Ranjan Dolai

8. Boundary Values of Resolvents of Self-adjoint Operators in Krein Spaces and Applications to the Klein–Gordon Equation

…

Bachrach, Steven M.

110,20€

…New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems; computational organic spectroscopy; computational tools for understanding enzyme mechanisms; and…