TY - CHAP
T1 - Ab initio, density functional theory, and semi-empirical calculations
AU - Johansson, Mikael P.
AU - Kaila, Ville R.I.
AU - Sundholm, Dage
PY - 2013
Y1 - 2013
N2 - This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows.We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented.
AB - This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows.We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented.
KW - Ab initio methods
KW - Basis sets
KW - Coupled-cluster linear response methods
KW - Coupled-cluster methods
KW - Density functional theory
KW - Electronic excited states
KW - First-principles approach
KW - Second-order perturbation theory
KW - Semi-empirical methods
KW - Time-dependent density functional theory
KW - Wave-function methods
UR - http://www.scopus.com/inward/record.url?scp=84934441416&partnerID=8YFLogxK
U2 - 10.1007/978-1-62703-17-5_1
DO - 10.1007/978-1-62703-17-5_1
M3 - Chapter
C2 - 23034743
AN - SCOPUS:84934441416
SN - 9781627030168
T3 - Methods in Molecular Biology
SP - 3
EP - 27
BT - Biomolecular Simulations
PB - Humana Press Inc.
ER -