Related papers: Topological Atomic Displacements, Kirchhoff and Wi…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
A unified expression for topological invariants has been proposed recently to describe the topological order in Dirac models belonging to any dimension and symmetry class. We uncover a correspondence between the curvature function that…
The influence of controlable parameters like temperature and wavelength on the trajectories of light in a nematic liquid crystal with topological defects is studied through a geometric model. The model incorporates phenomenological details…
Normal mode decomposition of atomic vibrations has been used to provide microscopic under-standing of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their…
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by a set of four integers and determines a…
Topological Insulators are the best thermoelectric materials involving a sophisticated physics beyond their solid state and electronic structure. We show that exists a topological contribution to the thermoelectric effect that arise between…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
Using extensive molecular dynamics simulations of an equilibrium, glass-forming Lennard-Jones mixture, we characterize in detail the local atomic motions. We show that spatial correlations exist among particles undergoing extremely large…
In amorphous materials, plasticity is localized and occurs as shear transformations. It was recently shown by Wu et al. that these shear transformations can be predicted by applying topological defect concepts developed for liquid crystals…
Accurate measurement of relative distance and orientation of two nearby quantum particles is discussed. We are in particular interested in a realistic description requiring as little prior knowledge about the system as possible. Thus,…
In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective…
Here, we reveal our recent progress on a geometrical approach of quantum physics and topological crystals linking with Dirac magnetic monopoles and gauge fields through classical electrodynamics. The Bloch sphere of a quantum spin-1/2…
An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the…
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…
This paper describes a computational model that self-consistently combines physics of kinetic electrons and atomic processes in a single framework. The formulation consists of a kinetic Vlasov- Boltzmann-Fokker-Planck equation for free…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…