Related papers: Lattice dynamics of anharmonic solids from first p…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
High-harmonic generation in solids has emerged as a powerful probe of ultrafast electron dynamics and lattice motion, and recent theoretical work has suggested that thermally driven lattice fluctuations can act as an effective source of…
We consider the lattice dynamics in the harmonic approximation for We consider the lattice dynamics in the harmonic approximation for a simple hypercubic lattice with arbitrary unit cell. The initial data are random according to a…
In the present communication we consider the one-dimensional (1D) isotopically disordered lattice with the harmonic potential. Our analytical method is adequate for any 1D lattice where potential energy can be presented as the quadratic…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
Lattice quantum chromodynamics (QCD) will soon become the primary theoretical tool in rigorous studies of single- and multi-hadron sectors of QCD. It is truly ab initio meaning that its only parameters are those of standard model. The…
Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…
I summarize recent lattice results on QCD at finite temperatures and densities. Studies on the nature of the QCD transition at the physical point, continuum extra polations of thermodynamic quantities, and new calculations of hadronic…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
Modeling dispersed solid phases in fluids still represents a computational challenge when considering a small-scale coupling in wide systems, such as the atmosphere or industrial processes at high Reynolds numbers. A numerical method is…
The divergence of the heat conductivity in the thermodynamic limit is investigated in 2d-lattice models of anharmonic solids with nearest-neighbour interaction from single-well potentials. Two different numerical approaches based on…
The hydrodynamic limit of a discrete kinetic equation is intrinsically connected with the symmetry of the lattices used in construction of a discrete velocity model. On mixed lattices composed of standard lattices the sixth-order (and…
Phase transitions in a non-perturbative regime can be studied by ab initio Lattice Field Theory methods. The status and future research directions for LFT investigations of Quantum Chromo-Dynamics under extreme conditions are reviewed,…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
A remarkable progress has been made in the understanding of the hot and dense QCD matter using lattice gauge theory. The issues which are very well understood as well those which require both conceptual as well as algorithmic advances are…
This chapter provides a pedagogical introduction to theoretical studies of hadrons based on the fundamental theory of strong interactions - Quantum ChromoDynamics. A perturbative expansion in the strong coupling is not applicable at…