Related papers: Lattice-mediated bulk flexoelectricity from first …
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We report detailed theoretical investigations of the micro-mechanics and bulk elastic properties of composites consisting of randomly distributed stiff fibers embedded in an elastic matrix in two and three dimensions. Recent experiments…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
Stress tensors are derived for the multiparticle collision dynamics algorithm, a particle-based mesoscale simulation method for fluctuating fluids, resembling those of atomistic or molecular systems. Systems with periodic boundary…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Tetragonal ferroelectric/ferroelectric BaTiO3/PbTiO3 superlattice under uniaxial tensile stress along the c axis is investigated from first principles. We show that the calculated ideal tensile strength is 6.85 GPa and that the superlattice…
Initially stressed plates are widely used in modern fabrication techniques, such as additive manufacturing and UV lithography, for their tunable morphology by application of external stimuli. In this work, we propose a formal asymptotic…
We present a symmetry-based method for obtaining suitable tensor descriptions of lattice vertex functions without spinor components. The approach is based on finding the polynomial functions of vertex momenta, which satisfy the appropriate…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We present a simple variational framework for planar elastica that enables distributed energies, such as gravitational loading or magnetic body torques, to be incorporated in a modular and unified manner. The formulation is based on…
We present the first complete parametrization for the matrix elements of the generic light-front gauge-invariant energy-momentum tensor, derive the expressions giving separately the spin and orbital angular momentum of quarks and gluons as…
The free-energy lattice Boltzmann (LB) model is one of the major multiphase models in the LB community. The present study is focused on a class of free-energy LB models in which the divergence of thermodynamic pressure tensor or its…
We derive an expression for the energy-momentum tensor in the discrete lattice formulation of pure glue QCD. The resulting expression satisfies the continuity equation for energy conservation up to numerical errors with a symmetric…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…
The dependence of the elastic tensor on the equilibrium stress is investigated theoretically. Using ideas from finite-elasticity, it is first shown that both the equilibrium stress and elastic tensor are given uniquely in terms of the…
This paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain responses in multiple individual grains of a…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…