相关论文: Many-Body Dispersion Interactions in Molecular Cry…
The predictions of the mode-coupling theory of the glass transition (MCT) for the tagged-particle density-correlation functions and the mean-squared displacement curves are compared quantitatively and in detail to results from Newtonian-…
The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
We report various many-body theoretical approaches to the nonlinear decay rate and energy loss of charged particles moving in an interacting free electron gas. These include perturbative formulations of the scattering matrix, the…
Based on a novel concept of multiplicative multiscale decomposition, we have derived a multiscale micromorphic molecular dynamics (MMMD)to extent the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and macroscale. The…
Recent developments in the study of ultracold Rydberg gases demand an advanced level of experimental sophistication, in which high atomic and optical densities must be combined with excellent control of external fields and sensitive Rydberg…
Membrane-induced interactions have been predicted to be important for the organization of membrane proteins. Measurements of the interactions between two and three membrane deforming objects have revealed their non-additive nature. They are…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
Photons strongly coupled to material systems constitute a novel system for studying the dynamics of non-equilibrium quantum many-body systems. We give a fully analytical description of the dynamics of photons coupled to a one-dimensional…
A material's properties and functionalities are determined by its chemical constituents and the atomic arrangement in which they crystallize. For the recently discovered pigment YIn$_{1-x}$Mn$_x$O$_3$, for instance, it had been surmised…
Some recent results concerning nonlinear optics in semiconductor microcavities are reviewed from the point of view of the many-body physics of an interacting photon gas. Analogies with systems of cold atoms at thermal equilibrium are drawn,…
Nuclear multifragmentation is an important phenomenon, the study of which can throw light on reaction mechanism in heavy ion collisions at intermediate and high energies. Based on statistical and dynamical model studies, this thesis is…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the dependence of the pinning energy barrier on the misfit angle and contact area. The resulting data are used to investigate the distribution of…
Attaining the ultimate precision remains a central objective in the engineering of nanoscale systems and the investigation of nonequilibrium processes. While thermodynamic and kinetic uncertainty relations establish fundamental precision…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
We analyze data on deep inelastic scattering of electrons from the proton using ideas from standard many-body theory involving {\em bound} constituents subject to {\em interactions}. This leads us to expect, at large three-momentum transfer…