Diabatic Population Matrix Formalism for Performing Molecular Mechanics Style Simulations with Multiple Electronic States

2014 ◽  
Vol 10 (12) ◽  
pp. 5238-5253 ◽  
Author(s):  
Jae Woo Park ◽  
Young Min Rhee
Keyword(s):  
Molecular Mechanics ◽  
Electronic States ◽  
Matrix Formalism ◽  
Population Matrix

Electronic states in antidot lattices: Scattering-matrix formalism

1996 ◽  
Vol 53 (20) ◽  
pp. 13613-13623 ◽  
Author(s):  
Seiji Uryu ◽  
Tsuneya Ando
Keyword(s):  
Electronic States ◽  
Scattering Matrix ◽  
Matrix Formalism

scholarly journals Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Yves Kayser ◽  
Chris Milne ◽  
Pavle Juranić ◽  
Leonardo Sala ◽  
Joanna Czapla-Masztafiak ◽  
...  
Keyword(s):  
Electronic States ◽  
Nonlinear Spectroscopy ◽  
Matrix Formalism ◽  
Two Dimensional ◽  
Stochastic Excitation ◽  
Incident Intensity ◽  
Fundamental Physics ◽  
X Ray ◽  
Practical Applications ◽  
Research Fields

Abstract Stochastic processes are highly relevant in research fields as different as neuroscience, economy, ecology, chemistry, and fundamental physics. However, due to their intrinsic unpredictability, stochastic mechanisms are very challenging for any kind of investigations and practical applications. Here we report the deliberate use of stochastic X-ray pulses in two-dimensional spectroscopy to the simultaneous mapping of unoccupied and occupied electronic states of atoms in a regime where the opacity and transparency properties of matter are subject to the incident intensity and photon energy. A readily transferable matrix formalism is presented to extract the electronic states from a dataset measured with the monitored input from a stochastic excitation source. The presented formalism enables investigations of the response of the electronic structure to irradiation with intense X-ray pulses while the time structure of the incident pulses is preserved.

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

Electronic states of the Cs+ ion

1997 ◽  
Vol 94 ◽  
pp. 1794-1801 ◽  
Author(s):  
C Destandau ◽  
G Chambaud ◽  
P Rosmus
Keyword(s):  
Electronic States
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