相关论文: Interparticle correlations and chemical bonding fr…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
To enhance the consistency between the quantum descriptions of waves and particles, we quantise mechanical point particles in this paper in the same physically-motivated way as we previously quantised light in quantum electrodynamics…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
Interference of more and more massive objects provides a spectacular confirmation of quantum theory. It is usually regarded as support for "wave-particle duality" and in an extension of this duality even as support for "complementarity". We…
Our understanding about things is conceptual. By stating that we reason about objects, it is in fact not the objects but concepts referring to them that we manipulate. Now, so long just as we acknowledge infinitely extending notions such as…
A simple one dimensional model is introduced describing a two particle "atom" approaching a point at which the interaction between the particles is lost. The wave function is obtained analytically and analyzed to display the entangled…
The evolution of the quantum wave packet describing an atom trapped in the surface-tip junction of the scanning tunneling microscope is investigated by using the time-dependent Schroedinger equation, and by a quasi-classical Hamiltonian…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
It is an open fundamental question how the classical appearance of our environment arises from the underlying quantum many-body theory. We propose that phenomena involved in the quantum-to-classical transition can be probed in collisions of…
We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
Historically, the completeness of quantum theory has been questioned using the concept of bipartite continuous variable entanglement. The non-classical correlations (entanglement) between the two subsystems imply that the observables of one…
Some first principles that, we believe, could serve as foundation for quantum theory of extended particles are formulated. It is also shown that in the point-like particles limit the non-relativistic quantum mechanics can be restored. As an…
According to the correspondence principle, classical mechanics and quantum mechanics agree in the semiclassical limit, although presently it has become more and more clear how intriguing would be to try to fix a boundary between them. Here…
Helicity is a topological invariant that measures the linkage and knottedness of lines, tubes and ribbons. As such, it has found myriads of applications in astrophysics and solar physics, in fluid dynamics, in atmospheric sciences, and in…
Classical particle mechanics on curved spaces is related to the flow of ideal fluids, by a dual interpretation of the Hamilton-Jacobi equation. As in second quantization, the procedure relates the description of a system with a finite…
Wave-particle duality is one of the fundamental properties of matter and at the same time, one of the mysteries of modern physics. In this paper, we propose and analyze a new interpretation of the wave-particle duality, and propose a new…
Excitations of small one-dimensional matter-wave solitons are considered within a framework of the attractive Bose-Hubbard model. The initial eigenstates of the system are found by exact diagonalization of the Bose-Hubbard Hamiltonian. We…
The hydrogen bond is usually described within the clamped nucleus approximation in which electronic and vibrational motions are considered separately. This approach leads to a double-well potential which facilitates proton tunnelling. In…