Đang tải... (xem toàn văn)
(Physics research and technology) amlan k roy (ed ) theoretical and computational developments in modern density functional theory nova science publishers, inc (2013)
614
11
0
Tài liệu hạn chế xem trước, để xem đầy đủ mời bạn chọn Tải xuống
Thông tin tài liệu
Ngày đăng: 30/05/2022, 12:25
Xem thêm:
Mục lục
THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY
THEORETICAL AND COMPUTATIONAL DEVELOPMENTS IN MODERN DENSITY FUNCTIONAL THEORY
LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA
CONTENTS
PREFACE
Chapter 1: DENSITY FUNCTIONAL THEORY: FROM FUNDAMENTAL PRECEPTS TO NONLOCAL EXCHANGE- CORRELATION FUNCTIONALS
Abstract
I. The Electronic Structure Problem
II. Density Functional Theory (DFT)
A. Overview
B. The Ground-State Electron Density as the Descriptor of Electronic Systems: The First Hohenberg-Kohn Theorem
C. The Variational Principle for the Ground-State Electron Density: The Second Hohenberg-Kohn Theorem
D. Orbitals Regained: The Kohn-Sham Equations
E. Spin-Density Functional Theory
F. The Exchange-Correlation Energy Functional
III. The Uniform Electron Gas (UEG)
A. Basic Concepts
B. The Exact Exchange Hole of the Uniform Electron Gas
C. Short-Range Correlation in the UEG: The Overhauser Model
D. An Approximation to the UEG’s the Exchange-Correlation Hole: The Model of Gori-Giorgi and Perdew
IV. Approximations and Challenges in DFT
A. Jacob’s Ladder
B. Challenges for DFT
C. Systematic Errors in Exchange-Correlation Functionals
IV. A Way Forward? Nonlocal Two-Point Functionals
A. Overview
Tài liệu cùng người dùng
- Đang cập nhật ...
Tài liệu liên quan