Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
In the last decade, the atomically focused beam of a scanning transmission electron microscope (STEM) was shown to induce a broad set of transformations of material structure, open pathways for probing atomic-scale reactions and…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
A wave-function framework for the theory of the (e,e'N) reaction is presented in order to justify the use of coupled channel equations in the usual Feynman matrix element. The overall wave function containing the electron and nucleon…
We report a systematic study to determine local elastic properties of surfaces combining atomic force microscope (AFM) with acoustic waves which is known as atomic force acoustic microscopy - AFAM. We describe the methodology of AFAM in…
We investigate the quantum phases of ultracold atoms trapped in a vortex lattice using a mixture of two bosonic species (A and B), in the presence of an artificial gauge field. Heavy atoms of species B are confined in the array of vortices…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
Development of experimental techniques for characterization of magnetic properties at high spatial resolution is essential for progress in miniaturization of magnetic devices, for example, in data storage media. Inelastic scattering of…
We study a system of $N$ Bose atoms trapped by a symmetric harmonic potential, interacting via weak central forces. Considering the ground state of the rotating system as a function of the two conserved quantities, the total angular…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
Previous years researchers began to simulate open quantum system, taking into account the interaction between system and the environment. One approach to deal with this problem is to use the density matrix within the Liouville-von-Neumann…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Using special capacitors our experiments discovered that the ground state K, Rb or Cs atom is polar atom with a large permanent electric dipole moment (EDM) of the order of eao (ao is Bohr radius) as excited state of hydrogen atom. But we…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
This paper presents a formalism describing the dynamics of a quantum particle in a one-dimensional, time-dependent, tilted lattice. The formalism uses the Wannier-Stark states, which are localized in each site of the lattice, and provides a…
We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…