相关论文: Non-adiabatic theory of the hydrogen bond. Quantum…
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
We examine knotted solutions, the most simple of which is the "Hopfion", from the point of view of relations between electromagnetism and ideal fluid dynamics. A map between fluid dynamics and electromagnetism works for initial conditions…
We study inter-chain pair tunnelling dynamics based on an exact two-particle solution for a two-leg ladder. We show that the Hermitian Hamiltonian shares a common two-particle eigenstate with a corresponding non-Hermitian Hubbard…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules,…
We show that the adiabatic approximation for nonselfadjoint hamiltonians seems to induce two non-equal expressions for the geometric phase. The first one is related to the spectral projector involved in the adiabatic theorem, the other one…
Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular…
We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behaviour of a proton with the Li$_4$ cluster. This technique assumes a classical approximation for the…
The Nambu Bracket quantization of the Hydrogen atom is worked out as an illustration of the general method. The dynamics of topological open branes is controlled classically by Nambu Brackets. Such branes then may be quantized through the…
By going beyond the Born-Oppenheimer approximation and treating the non-adiabatic coupling terms (NACTs) as equivalent to a frictional force in a molecular system, the classical equations of motion are solved for a test case of H3+. Using…
The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
The theory of dynamical Coulomb blockade is extended to tunneling elements driven by a time-dependent voltage. It is shown that for standard set-ups where an external voltage is applied to a tunnel junction via an impedance, time-dependent…
We employ the multi-configuration time-dependent Hartree method for bosons (MCTDHB) in order to investigate the correlated non-equilibrium quantum dynamics of two bosons confined in two colliding and uniformly accelerated Gaussian wells. As…
A finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities, called the association-dissociation model of neutral hydrogen molecule, is described. The initial circumstances that…
Proton tunneling across hydrogen bonds is a fundamental quantum effect with implications for spectroscopy, catalysis, and biomolecular stability. While state-of-the-art instanton and path-integral methods provide accurate multidimensional…
The three-dimensional nonlinear dynamics of an electron gas in a semiconductor quantum well is analyzed in terms of a self-consistent fluid formulation and a variational approach. Assuming a time-dependent localized profile for the fluid…
We explore the correlated dynamics of an electron-hole and a proton after ionization of a protonated water cluster by extreme ultra-violet (XUV) light. An ultrafast decay mechanism is found in which the proton--hole dynamics after the…