Search Results (13)

The ionization of ferrocene (Fc) remains an active topic of interest due to its complex, ulti-electron character. Accurate prediction of its first ionization potential (IP) requires methods that go beyond single-particle approximations, as Koopmans’ theorem, Janak’s theorem, and the outer valence Green function (OVGF) approach prove inadequate. Using the ΔSCF method, the first IP of Fc was calculated to be ~6.9 ± 0.1 eV, which is in close agreement with experimental values (6.72–6.99 eV). To benchmark computational accuracy, 42 models were evaluated using the CCSD, CCSD(T), and B3LYP methods with Pople and Dunning basis sets, including Fe-specific modifications to better capture 3d electron behavior. The results underscore the importance of proper treatment of Fe 3d orbitals, with B3LYP/m6-31G(d) offering the best compromise between accuracy and computational efficiency. Notably, the singly occupied molecular orbital (SOMO) in Fc⁺ is identified as the 8a₁’ orbital, which is dominated by its Fe 3d character. This orbital, although not the α-HOMO in Fc⁺, becomes the LUMO upon ionization. Analysis of the excess orbital energy spectrum (EOES) reveals substantial energy shifts upon ionization, particularly in Fe-centered orbitals spanning both the core and valence regions. Theoretical momentum distribution (TMD) analysis of the 8a₁’ orbital further quantifies orbital differences before and after ionization, providing complementary insights in momentum space. Finally, energy decomposition analysis (EDA) shows that while most interaction energy components become less stabilizing upon ionization, steric and Pauli terms contribute a small stabilizing effect. Full article

The graph theory-based approach to the three-body problem is introduced. Vectors of linear and angular momenta of the particles form the vertices of the graph. Scalar products of the vectors of the linear and angular momenta define the colors of the links connecting the vertices. The bi-colored, complete graph emerges. This graph is called the “momenta graph”. According to the Ramsey theorem, this graph contains at least one mono-chromatic triangle. This is true even for chaotic motion of three bodies; thus, illustrating the idea supplied by the Ramsey theory, total chaos is impossible. Coloring of the graph is independent on the rotation of frames; however, it is sensitive to Galilean transformations. The coloring of the momenta graph remains the same for general linear transformations of vectors with a positive-definite matrix. For a given motion, changing the order of the vertices does not change the number and distribution of monochromatic triangles. Symmetry of the momenta graph is addressed. The symmetry group remains the same for general linear transformation of vectors of the linear and angular momenta with a positive-definite matrix. Conditions defining conservation of the coloring of the momenta graph are addressed. The notion of the stereographic momenta graph is introduced. Shannon entropy of the momenta graph is calculated. The particular configurations of bodies are addressed, including the Lagrange configuration and the figure eight-shaped motion. The suggested approach is generalized for the quantum field theory with the Pauli–Lubanski pseudo-vector. The suggested coloring procedure is the Lorenz invariant. Full article

We develop the method of averaging in Clifford (geometric) algebras suggested by the author in previous papers. We consider operators constructed using two different sets of anticommuting elements of real or complexified Clifford algebras. These operators generalize Reynolds operators from the representation theory of finite groups. We prove a number of new properties of these operators. Using the generalized Reynolds operators, we give a complete proof of the generalization of Pauli’s theorem to the case of Clifford algebras of arbitrary dimension. The results can be used in geometry, physics, engineering, computer science, and other applications. Full article

This article deals with the analysis of backscattering at automatic target recognition (ATR) by ground-based radar located on rough terrain surfaces, using the properties of wave polarization. The purpose of the study is to examine and compare linear and circular polarized reflected waves, which can be described by decomposition theorems. Coherent decompositions (Pauli, Krogager, Cameron decomposition) are considered in the case of a rough terrain, for which the advantage of the Pauli decomposition has been shown. The article demonstrates an approach to the extraction of polarization signal backscattering data for two types of vehicles with different profiles. It is shown that the measurement results can be calibrated by a corner reflector that takes into account the properties of the ground surface, and further used for ATR based on supervised learning algorithms. The accuracy of object classification was 68.1% and 54.2% for the signal generated by linearly and elliptically polarized waves, respectively. Based on these results, we recommend using a linearly polarized wave as an object recognition mechanism. At the same time, any reflected depolarized wave significantly reshapes the structure due to the rotation of the object profile and the influence of a rough surface (vegetation fluctuations). This explains the low recognition accuracy in general. Full article

We introduce and prove the “root theorem”, which establishes a condition for families of operators to annihilate all root states associated with zero modes of a given positive semi-definite k-body Hamiltonian chosen from a large class. This class is motivated by fractional quantum Hall and related problems, and features generally long-ranged, one-dimensional, dipole-conserving terms. Our theorem streamlines analysis of zero-modes in contexts where “generalized” or “entangled” Pauli principles apply. One major application of the theorem is to parent Hamiltonians for mixed Landau-level wave functions, such as unprojected composite fermion or parton-like states that were recently discussed in the literature, where it is difficult to rigorously establish a complete set of zero modes with traditional polynomial techniques. As a simple application, we show that a modified $V_1$ pseudo-potential, obtained via retention of only half the terms, stabilizes the $\nu =1/2$ Tao–Thouless state as the unique densest ground state. Full article

Electrons moving at slow speeds much lower than the speed of light are described by a wave function which is a solution of Pauli’s equation. This is a low-velocity limit of the relativistic Dirac equation. Here we compare two approaches, one of which is the more conservative Copenhagen’s interpretation denying a trajectory of the electron but allowing a trajectory to the electron expectation value through the Ehrenfest theorem. The said expectation value is of course calculated using a solution of Pauli’s equation. A less orthodox approach is championed by Bohm, and attributes a velocity field to the electron also derived from the Pauli wave function. It is thus interesting to compare the trajectory followed by the electron according to Bohm and its expectation value according to Ehrenfest. Both similarities and differences will be considered. Full article

One of the main problems that emergent-gravity approaches face is explaining how a system that does not contain gauge symmetries ab initio might develop them effectively in some regime. We review a mechanism introduced by some of the authors for the emergence of gauge symmetries in [JHEP 10 (2016) 084] and discuss how it works for interacting Lorentz-invariant vector field theories as a warm-up exercise for the more convoluted problem of gravity. Then, we apply this mechanism to the emergence of linear diffeomorphisms for the most general Lorentz-invariant linear theory of a two-index symmetric tensor field, which constitutes a generalization of the Fierz–Pauli theory describing linearized gravity. Finally we discuss two results, the well-known Weinberg–Witten theorem and a more recent theorem by Marolf, that are often invoked as no-go theorems for emergent gravity. Our analysis illustrates that, although these results pinpoint some of the particularities of gravity with respect to other gauge theories, they do not constitute an impediment for the emergent gravity program if gauge symmetries (diffeomorphisms) are emergent in the sense discussed in this paper. Full article

A biquaternionic version of the Dirac Equation is introduced, with a procedure for converting four-component spinors to elements of the Pauli algebra. In this version, mass appears as a coefficient between the 4-gradient of a spinor and its image under an outer automorphism of the Pauli algebra. The charge conjugation operator takes a particulary simple form in this formulation and switches the sign of the mass coefficient, so that for a solution invariant under charge conjugation the mass has to equal zero. The multiple of the charge conjugation operator by the imaginary unit turns out to be a complex Lorentz transformation. It commutes with the outer automorphism, while the charge conjugation operator itself anticommutes with it, providing a second more algebraic proof of the main theorem. Considering the Majorana equation, it is shown that non-zero mass of its solution is imaginary. Full article

Attosecond science, beyond its importance from application point of view, is of a fundamental interest in physics. The measurement of tunneling time in attosecond experiments offers a fruitful opportunity to understand the role of time in quantum mechanics. In the present work, we show that our real T-time relation derived in earlier works can be derived from an observable or a time operator, which obeys an ordinary commutation relation. Moreover, we show that our real T-time can also be constructed, inter alia, from the well-known Aharonov–Bohm time operator. This shows that the specific form of the time operator is not decisive, and dynamical time operators relate identically to the intrinsic time of the system. It contrasts the famous Pauli theorem, and confirms the fact that time is an observable, i.e., the existence of time operator and that the time is not a parameter in quantum mechanics. Furthermore, we discuss the relations with different types of tunneling times, such as Eisenbud–Wigner time, dwell time, and the statistically or probabilistic defined tunneling time. We conclude with the hotly debated interpretation of the attoclock measurement and the advantage of the real T-time picture versus the imaginary one. Full article

Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipation is accounted for via the effective Hamiltonian approach in which the electron mass is time-dependent. The perspective is that of the individual electron: the corresponding equation of motion for the electron or time-dependent differential virial theorem—the ‘Quantal Newtonian’ second law—is derived. According to the law, each electron experiences an external field comprised of a binding electric field, the Lorentz field, and the electromagnetic field. In addition, there is an internal field whose components are representative of electron correlations due to the Pauli exclusion principle and Coulomb repulsion, kinetic effects, and density. There is also an internal contribution due to the magnetic field. The response of the electron is governed by the current density field in which a damping coefficient appears. The law leads to further insights into Schrödinger theory, and in particular the intrinsic self-consistent nature of the Schrödinger equation. It is proved that in the presence of dissipative effects, the basic variables (gauge-invariant properties, knowledge of which determines the Hamiltonian) are the density and physical current density. Finally, a local effective potential theory of dissipative systems—quantal density functional theory (QDFT)—is developed. This constitutes the mapping from the interacting dissipative electronic system to one of noninteracting fermions possessing the same dissipation and basic variables. Attributes of QDFT are the separation of the electron correlations due to the Pauli exclusion principle and Coulomb repulsion, and the determination of the correlation contributions to the kinetic energy. Hence, Schrödinger theory in conjunction with QDFT leads to additional insights into the dissipative system. Full article

It has been shown in previous papers that classes of (minimal asymmetric) informationally-complete positive operator valued measures (IC-POVMs) in dimension d can be built using the multiparticle Pauli group acting on appropriate fiducial states. The latter states may also be derived starting from the Poincaré upper half-plane model $\mathbb{H}$ . To do this, one translates the congruence (or non-congruence) subgroups of index d of the modular group into groups of permutation gates, some of the eigenstates of which are the sought fiducials. The structure of some IC-POVMs is found to be intimately related to the Kochen–Specker theorem. Full article

The Schrödinger theory of electrons in an external electromagnetic field is described from the new perspective of the individual electron. The perspective is arrived at via the time-dependent “Quantal Newtonian” law (or differential virial theorem). (The time-independent law, a special case, provides a similar description of stationary-state theory). These laws are in terms of “classical” fields whose sources are quantal expectations of Hermitian operators taken with respect to the wave function. The laws reveal the following physics: (a) in addition to the external field, each electron experiences an internal field whose components are representative of a specific property of the system such as the correlations due to the Pauli exclusion principle and Coulomb repulsion, the electron density, kinetic effects, and an internal magnetic field component. The response of the electron is described by the current density field; (b) the scalar potential energy of an electron is the work done in a conservative field. It is thus path-independent. The conservative field is the sum of the internal and Lorentz fields. Hence, the potential is inherently related to the properties of the system, and its constituent property-related components known. As the sources of the fields are functionals of the wave function, so are the respective fields, and, therefore, the scalar potential is a known functional of the wave function; (c) as such, the system Hamiltonian is a known functional of the wave function. This reveals the intrinsic self-consistent nature of the Schrödinger equation, thereby providing a path for the determination of the exact wave functions and energies of the system; (d) with the Schrödinger equation written in self-consistent form, the Hamiltonian now admits via the Lorentz field a new term that explicitly involves the external magnetic field. The new understandings are explicated for the stationary state case by application to two quantum dots in a magnetostatic field, one in a ground state and the other in an excited state. For the time-dependent case, the evolution of the same states of the quantum dots in both a magnetostatic and a time-dependent electric field is described. In each case, the satisfaction of the corresponding “Quantal Newtonian” law is demonstrated. Full article

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue. Full article