Related papers: Second order kinetic Kohn-Sham lattice model
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We show that the Cauchy--Born model of a single-species 2-lattice is second order if the atomistic and continuum kinematics are connected in a novel way. Our proof uses a generalization to 2-lattices of the point symmetry of Bravais…
A semiclassical Quantum Hydrodynamic model has been derived by taking the moments of the Wigner-Boltzmann equation. For the first time, the closure has been achieved by the use of the momentum shifted version of all order quantum corrected…
We study the semiclassical behaviour of a two--dimensional nonintegrable system. In particular we analyze the question of quantum corrections to the semiclassical quantization obtaining up to the second order of perturbation theory an…
We derive a Feynman-Hellmann theorem relating the second-order nucleon energy shift resulting from the introduction of periodic source terms of electromagnetic and isovector axial currents to the parity-odd nucleon structure function…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…
In this paper, we propose and analyse a reconstruction technique which enables one to design high-order conservative semi-Lagrangian schemes for kinetic equations. The proposed reconstruction can be obtained by taking the sliding average of…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
The over-relaxation approach is an alternative to the Jin-Xin relaxation method (Jin and Xin [1]) in order to apply the equilibrium source term in a more precise way (Coulette et al. [2, 3]). This is also a key ingredient of the…
A recently proposed approach to compute the inclusive semi-leptonic decay rate on the lattice allows for the calculation of various quantities (differential distributions and moments) in different subchannels. We systematically compare the…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…
Electromagnetic effects in the leptonic decay rates $\pi^+ \to \mu^+ \nu$ and $K^+ \to \mu^+ \nu$ are evaluated for the first time on the lattice. Following a method recently proposed in Ref. [1] the emission of virtual photons at leading…
We determine the interaction potential of a solitonic dipole in the singlet state, modeled as an SU(2) field, using improved lattice simulations of two stationary solitons at varying separations. The potential is extracted from the energy…
This paper proposes a second-order accurate numerical scheme for the Patlak-Keller-Segel system with various mobilities for the description of chemotaxis. Formulated in a variational structure, the entropy part is novelly discretized by a…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…