Premium
First‐principles Liouville–von Neumann equation for open systems and its applications
Author(s) -
Koo Siu Kong,
Yam Chi Yung,
Zheng Xiao,
Chen GuanHua
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201100530
Subject(s) - formalism (music) , von neumann architecture , open system (computing) , mathematical physics , physics , computer science , mathematics , pure mathematics , software , art , musical , visual arts , programming language
We present a first‐principles Liouville–von Neumann equation for open systems. The time‐dependent holographic electron density theorem which is the foundation for our formalism is introduced. Approximation schemes for practical simulations are given. In order to demonstrate the applicability of our formalism, a realistic simulation of a simple molecular device system is presented and discussed.