Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters

2012 ◽  
Vol 137 (14) ◽  
pp. 144106 ◽  
Author(s):  
Ionuţ Georgescu ◽  
Vladimir A. Mandelshtam
2010 ◽  
Vol 111 (2) ◽  
pp. 332-339 ◽  
Author(s):  
A. I. Golovashkin ◽  
L. N. Zherikhina ◽  
A. M. Tskhovrebov ◽  
G. N. Izmailov ◽  
V. V. Ozolin

2020 ◽  
Author(s):  
Oskar Weser ◽  
Leon Freitag ◽  
Kai Guther ◽  
Ali Alavi ◽  
Giovanni Li Manni

<div>Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet state. Orbital entanglement diagrams and CI-coefficients of the wave function in a localised orbital basis allow for an effective interpretation of the role of charge-transfer configurations. A preliminary version of the <i>Stochastic Generalized Active Space Self-Consistent Field</i> method has been developed and is here introduced to further assess the pi-backdonation stabilizing effect.</div><div>By the new method excitations between metal and ligand orbitals can selectively be removed from the complete CI expansion. It is demonstrated that these excitations are key to the differential stabilization of the triplet, effectively leading to a quantitative measure of the correlation enhanced pi-backdonation.</div><div><br></div>


2007 ◽  
Vol 76 (1) ◽  
Author(s):  
B. J. Taylor ◽  
D. J. Scanderbeg ◽  
M. B. Maple ◽  
C. Kwon ◽  
Q. X. Jia

2018 ◽  
Vol 4 (6) ◽  
pp. eaat1670 ◽  
Author(s):  
Xinde Tao ◽  
Qi Liu ◽  
Bingfeng Miao ◽  
Rui Yu ◽  
Zheng Feng ◽  
...  

2019 ◽  
Vol 9 (7) ◽  
pp. 1471
Author(s):  
Theo van Holten

This paper addresses the long-standing question of how it may be explained that the three charged leptons (the electron, muon and tau particle) have different masses, despite their conformity in other respects. In the field of Emergent Quantum Mechanics non-singular electron models are being revisited, and from this exploration has come a possible answer. In this paper a deformable droplet model is considered. It is shown how the model can be made self-consistent, whilst obeying the laws of momentum and energy conservation as well as Larmor’s radiation law. The droplet appears to have three different static equilibrium configurations, each with a different mass. Tentatively, these three equilibrium masses were assumed to correspond with the measured masses of the charged leptons. The droplet model was tuned accordingly, and was thereby completely quantified. The dynamics of the droplet then showed a “De Broglie-like” relation p = K / λ . Beat patterns in the vibrations of the droplet play the role of the matter waves of usual quantum mechanics. The value of K , calculated by the droplet theory, practically equals Planck’s constant: K ≅ h . This fact seems to confirm the correctness of identifying the three types of charged leptons with the equilibria of a droplet of charge.


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