相关论文: Born Oppenheimer Dynamics Near Metal Surfaces
While historically many quantum mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a lot of interest has arisen towards quantum effects in…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
The Bj\"orling problem and its solution is a well known result for minimal surfaces in Euclidean three-space. The minimal surface equation is similar to the Born-Infeld equation, which is naturally studied in physics. In this…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
A double-folding method is used to calculate the nuclear and Coulomb interaction between two deformed nuclei with arbitrary orientations. A simplified Skryme-type interaction is adopted. The contributions of nuclear interaction and Coulomb…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
Quantum control of atoms at ultrashort distances from surfaces would open a new paradigm in quantum optics and offer a novel tool for the investigation of near-surface physics. Here, we investigate the motional states of atoms that are…
Peripheral membrane proteins can reversibly and specifically bind to biological membranes to carry out functions such as cell signalling, enzymatic activity, or membrane remodelling. Structures of these proteins and of their lipid-binding…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
The cohesive energy of condensed matter in strong magnetic fields is a fundamental quantity characterizing magnetized neutron star surfaces. The cohesive energy refers to the energy required to pull an atom out of the bulk condensed matter…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We propose a methodology to design Wigner representations in phase spaces with nontrivial topology having evolution equations with desired mathematical properties. As an illustration, two representations of molecular rotations are developed…
A new Fermionic Molecular Dynamics (FMD) model based on a Skyrme functional is proposed in this paper. After introducing the basic formalism, some first applications to nuclear structure and nuclear thermodynamics are presented
Nearly a recent century of work is divided to Nucleon-Nucleon (NN) interaction issue. We review some overall perspectives of NN interaction with a brief discussion about deuteron, general structure and symmetries of NN Lagrangian as well as…
The proposed paradigm of plasmonic atoms and plasmonic molecules allows one to describe and predict the strongly localized plasmonic oscillations in the clusters of nanoparticles and some other nanostructures in uniform way. Strongly…
The rotating nuclei represent one of most interesting subjects for theoretical and experimental studies. They open a new dimension of nuclear landscape, namely, spin direction. Contrary to the majority of nuclear systems, their properties…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Soft solids with surface energy exhibit complex mechanical behavior, necessitating advanced constitutive models to capture the interplay between bulk and surface mechanics. This interplay has profound implications for material design and…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…