56 research outputs found
Centre-of-mass separation in quantum mechanics: Implications for the many-body treatment in quantum chemistry and solid state physics
We address the question to what extent the centre-of-mass (COM) separation
can change our view of the many-body problem in quantum chemistry and solid
state physics. It was shown that the many-body treatment based on the
electron-vibrational Hamiltonian is fundamentally inconsistent with the
Born-Handy ansatz so that such a treatment can never respect the COM problem.
Born-Oppenheimer (B-O) approximation reveals some secret: it is a limit case
where the degrees of freedom can be treated in a classical way. Beyond the B-O
approximation they are inseparable in principle. The unique covariant
description of all equations with respect to individual degrees of freedom
leads to new types of interaction: besides the known vibronic (electron-phonon)
one the rotonic (electron-roton) and translonic (electron-translon)
interactions arise. We have proved that due to the COM problem only the
hypervibrations (hyperphonons, i.e. phonons + rotons + translons) have true
physical meaning in molecules and crystals; nevertheless, the use of pure
vibrations (phonons) is justified only in the adiabatic systems. This fact
calls for the total revision of our contemporary knowledge of all non-adiabatic
effects, especially the Jahn-Teller effect and superconductivity. The vibronic
coupling is responsible only for removing of electron (quasi)degeneracies but
for the explanation of symmetry breaking and forming of structure the rotonic
and translonic coupling is necessary.Comment: 39 pages, 11 sections, 3 appendice
The mystery of relationship of mechanics and field in the many-body quantum world
We have revealed three fatal errors incurred from a blind transferring of
quantum field methods into the quantum mechanics. This had tragic consequences
because it produced crippled model Hamiltonians, unfortunately considered
sufficient for a description of solids including superconductors. From there,
of course, Fr\"ohlich derived wrong effective Hamiltonian, from which incorrect
BCS theory arose.
1) Mechanical and field patterns cannot be mixed. Instead of field methods
applied to the mechanical Born-Oppenheimer approximation we have entirely to
avoid it and construct an independent and standalone field pattern. This leads
to a new form of the Bohr's complementarity on the level of composite systems.
2) We have correctly to deal with the center of gravity, which is under the
field pattern "materialized" in the form of new quasipartiles - rotons and
translons. This leads to a new type of relativity of internal and external
degrees of freedom and one-particle way of bypassing degeneracies (gap
formation).
3) The possible symmetry cannot be apriori loaded but has to be aposteriori
obtained as a solution of field equations, formulated in a general form without
translational or any other symmetry. This leads to an utterly revised view of
symmetry breaking in non-adiabatic systems, namely Jahn-Teller effect and
superconductivity. These two phenomena are synonyms and share a unique symmetry
breaking.Comment: 24 pages, 9 sections; remake of abstract, introduction and
conclusion; more physics, less philosoph
Macroscopic nucleation phenomena in continuum media with long-range interactions
Nucleation, commonly associated with discontinuous transformations between
metastable and stable phases, is crucial in fields as diverse as atmospheric
science and nanoscale electronics. Traditionally, it is considered a
microscopic process (at most nano-meter), implying the formation of a
microscopic nucleus of the stable phase. Here we show for the first time, that
considering long-range interactions mediated by elastic distortions, nucleation
can be a macroscopic process, with the size of the critical nucleus
proportional to the total system size. This provides a new concept of
"macroscopic barrier-crossing nucleation". We demonstrate the effect in
molecular dynamics simulations of a model spin-crossover system with two
molecular states of different sizes, causing elastic distortions.Comment: 12 pages, 4 figures. Supplementary information accompanies this paper
at http://www.nature.com/scientificreport
Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation
The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT effect. Within the harmonic approximation the JT distortion can be expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation, which allows calculating the Intrinsic Distortion Path, IDP, exactly from the high symmetry nuclear configuration to the low symmetry energy minimum. It is possible to quantify the contribution of different normal modes to the distortion, their energy contribution to the total stabilization energy and how their contribution changes along the IDP. It is noteworthy that the results obtained by both multideterminental-DFT and IDP methods for different classes of JT active molecules are consistent and in agreement with available theoretical and experimental values. As an example, detailed description of the ground state distortion of benzene cation is given
Megascopic Quantum Phenomena. A Critical Study of Physical Interpretations
A megascopic revalidation is offered providing responses and resolutions of
current inconsistencies and existing contradictions in present-day quantum
theory. As the core of this study we present an independent proof of the
Goldstone theorem for a quantum field formulation of molecules and solids.
Along with phonons two types of new quasiparticles appear: rotons and
translons. In full analogy with Lorentz covariance, combining space and time
coordinates, a new covariance is necessary, binding together the internal and
external degrees of freedom, without explicitly separating the centre-of-mass,
which normally applies in both classical and quantum formulations. The
generally accepted view regarding the lack of a simple correspondence between
the Goldstone modes and broken symmetries, has significant consequences: an
ambiguous BCS theory as well as a subsequent Higgs mechanism. The application
of the archetype of the classical spontaneous symmetry breaking, i.e. the
Mexican hat, as compared to standard quantum relations, i.e. the Jahn-Teller
effect, superconductivity or the Higgs mechanism, becomes a disparity. In
short, symmetry broken states have a microscopic causal origin, but transitions
between them have a teleological component. The different treatments of the
problem of the centre of gravity in quantum mechanics and in field theories
imply a second type of Bohr complementarity on the many-body level opening the
door for megascopic representations of all basic microscopic quantum axioms
with further readings for teleonomic megascopic quantum phenomena, which have
no microscopic rationale: isomeric transitions, Jahn-Teller effect, chemical
reactions, Einstein-de Haas effect, superconductivity-superfluidity, and
brittle fracture.Comment: 117 pages, 17 sections, final revised version from 20 May 2019 but
uploaded after the DOI was know
Reformulation of the Concept of Jahn-Teller Vibronic Coupling Effects in Theoretical Chemistry
Control of electron delocalization in linear tricenter mixed-valence compounds
status: publishe
Experimental Investigation and the Theoretical Treatment of the Surface Properties and Structure of CoO-MoO3-Al2O3 Catalysts
The perceptions of natural compounds against dipeptidyl peptidase 4 in diabetes: from in silico
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