相关论文: Non-adiabatic theory of the hydrogen bond. Quantum…

Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…

We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…

A non-moving electron hydrogen model is proposed, resolving a long standing contradiction (94 years) in the hydrogen atom. This, however, forces to not use the "in an orbit point particle kinetic energy" as the phenomenon responsible for…

An antiproton plasma confined in a quasi-1D device is described in terms of a self-consistent fluid formulation using a variational approach. Unlike previous treatments, the use of the time-dependent variational method allows to retain the…

We theoretically analyze the dynamics of an atomic double-well system with a single ion trapped in its center. We find that the atomic tunnelling rate between the wells depends both on the spin of the ion via the short-range spin-dependent…

In this Chapter we reexamine the concept of $\textit{covalency}$ and $\textit{ionicity}$ on example of the simplest molecules. First, starting from the exact expression for the two-particle wave function in the case of $H_2$ molecule within…

The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…

A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…

Computer simulations were used to study the gel transition occurring in colloidal systems with short range attractions. A colloid-polymer mixture was modelled and the results were compared with mode coupling theory expectations and with the…

In this paper, we discuss the compatibility between the rotating-wave and the adiabatic approximations for controlled quantum systems. Although the paper focuses on applications to two-level quantum systems, the main results apply in higher…

We theoretically show that when two largely separated trapped atoms interact with a trapped ion via Rydberg excitation of the atoms, the ion-mediated interaction between the atoms exceeds the direct atom-atom interaction by several orders…

Hydrogen bond symmetrisations in H-bonded systems triggered by pressure induced nuclear quantum effects (NQEs) is a long-known concept1 but experimental evidences in high-pressure ices have remained elusive with conventional methods2,3.…

The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…

A study of the dynamics of a tunneling particle in a driven bistable potential which is moderately-to-strongly coupled to a bath is presented. Upon restricting the system dynamics to the Hilbert space spanned by the M lowest energy…

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…

In condensed matter systems with the Coulomb interaction playing an important role one expects, besides the on-site (local) Hubbard-type interaction, that also other (non-local) terms depending on the site occupancy, known as correlated or…

Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…

In this work we extend our previously developed formalism of Newtonian multi-fluid hydrodynamics to allow for coupling between the fluids and the electromagnetic and gravitational field. This is achieved within the convective variational…

Recently a new formulation of quantum mechanics has been suggested which is based on the concept of signed particles, that is, classical objects provided with a position, a momentum and a sign simultaneously. In this paper, we comment on…