Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

2009 ◽  
Vol 130 (2) ◽  
pp. 024104 ◽  
Author(s):  
Jan Hendrik Starcke ◽  
Michael Wormit ◽  
Andreas Dreuw
Keyword(s):  
Excited States ◽  
Second Order ◽  
Large Molecules ◽  
Construction Scheme

QUANTUM REFLECTION, EVAPORATION, AND TRANSPORT CURRENTS AT 4He SURFACES

2006 ◽  
Vol 20 (30n31) ◽  
pp. 5047-5056
Author(s):  
V. APAJA ◽  
E. KROTSCHECK ◽  
A. RIMNAC ◽  
R. E. ZILLICH
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Transport Phenomena ◽  
Microscopic Theory ◽  
Second Order ◽  
Quantum Liquid ◽  
Quantum Reflection ◽  
Quantum Liquids ◽  
Inhomogeneous Quantum

In this work, we study transport currents in excited states. This requires the calculation of particle currents [Formula: see text] to second order in the excitation amplitudes. For that purpose, we take a well-tested microscopic theory of inhomogeneous quantum liquids and extend it to find the mass currents created when atoms scatter off a surface or when excitations evaporate atoms. This is the first theoretical study of transport phenomena in a quantum liquid based on a quantitative microscopic theory.

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2005 ◽  
Vol 105 (11) ◽  
pp. 4009-4037 ◽  
Author(s):  
Andreas Dreuw ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Large Molecules
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