Titelbild: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. 34/2004)

2004 ◽  
Vol 116 (34) ◽  
pp. 4479-4479
Author(s):  
Christian Ochsenfeld ◽  
Jörg Kussmann ◽  
Felix Koziol
Keyword(s):  
Ab Initio ◽  
Nmr Spectra ◽  
Linear Scaling ◽  
Scaling Method ◽  
Molecular Systems

Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

2004 ◽  
Vol 116 (34) ◽  
pp. 4585-4589 ◽  
Author(s):  
Christian Ochsenfeld ◽  
Jörg Kussmann ◽  
Felix Koziol
Keyword(s):  
Ab Initio ◽  
Nmr Spectra ◽  
Linear Scaling ◽  
Scaling Method ◽  
Molecular Systems

An efficient linear scaling method for ab initio calculation of electron density of proteins

2004 ◽  
Vol 394 (4-6) ◽  
pp. 293-297 ◽  
Author(s):  
Ai M. Gao ◽  
Da W. Zhang ◽  
John Z.H. Zhang ◽  
Yingkai Zhang
Keyword(s):  
Ab Initio ◽  
Electron Density ◽  
Ab Initio Calculation ◽  
Linear Scaling ◽  
Scaling Method

scholarly journals Computational Methods for Ab Initio Molecular Dynamics

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Eric Paquet ◽  
Herna L. Viktor
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Path Integrals ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Computational Perspective

Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as the afferent concept of density functional. As a result, Car–Parrinello molecular dynamics is discussed, together with its extension to isothermal and isobaric processes. Car–Parrinello molecular dynamics is then reformulated in terms of path integrals. Finally, some implementation issues are analysed, namely, the pseudopotential, the orbital functional basis, and hybrid molecular dynamics.

Cyclopropanes: Calculation of NMR spectra by ab initio methodology

Tetrahedron ◽  
1998 ◽  
Vol 54 (3-4) ◽  
pp. 337-348 ◽  
Author(s):  
Ronald R. Sauers
Keyword(s):  
Ab Initio ◽  
Nmr Spectra

Ab Initio SCF Procedure with Localized Molecular Orbitals of Fragments

1975 ◽  
Vol 30 (11) ◽  
pp. 1499
Author(s):  
J. Koller ◽  
A. Ažman
Keyword(s):  
Ab Initio ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Localized Orbitals ◽  
Localized Molecular Orbitals ◽  
Molecular Systems

An ab initio procedure is described with a basis set of localized orbitals of the fragments. The method was tested on three molecular systems. The results are in agreement with the results of LCAO calculations

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