Related papers: Electrostatic Energy Calculations for Molecular Dy…
We measure the electron escape-rate from surface-acoustic-wave dynamic quantum dots (QDs) through a tunnel barrier. Rate-equations are used to extract the tunnelling rates, which change by an order of magnitude with tunnel-barrier gate…
The interaction of an electron with a local static charge distribution (e.g., an atom or molecule) is dominated at large distances by the radial 1/r Coulomb potential. The second order effect comes from the non-central electric dipole…
We propose a new method to sum up electrostatic interactions in 2D slab geometries. It consists of a combination of two recently proposed methods, the 3D Ewald variant of Yeh and Berkowitz, J. Chem. Phys. 111 (1999) 3155, and the purely 2D…
A Coulomb sum rule is derived for the response of nuclei to $(e,e^\prime)$ scattering with large three-momentum transfers. Unlike the nonrelativistic formulation, the relativistic Coulomb sum is restricted to spacelike four-momenta for the…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
The objective of this introduction to Colombeau algebras of generalized-functions (in which distributions can be freely multiplied) is to explain in elementary terms the essential concepts necessary for their application to basic non-linear…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Two different methods for establishing a space-like Coulomb sum rule for the relativistic Fermi gas are compared. Both of them divide the charge response by a normalizing factor such that the reduced response thus obtained fulfills the sum…
Nonlinear Maxwell equations are written up to the third-power deviations from a constant-field background, valid within any local nonlinear electrodynamics including QED with a Euler-Heisenberg (EH) effective Lagrangian. The linear electric…
Quantum Molecular Dynamics (QMD) calculations are used to study the expansion phase in central collisions between heavy nuclei. The final state of such a reaction can be understood as the result of a entropy conserving expansion starting…
Complete and physically adequate analytical and semi-analytical solutions have been obtained using a practical dimensionless form of kinetic equation assuming azimuthal symmetry and Maxwellian distributions of target plasma species.…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
The procedure commonly used in textbooks for determining the eigenvalues and eigenstates for a particle in an attractive Coulomb potential is not symmetric in the way the boundary conditions at $r=0$ and $r \rightarrow \infty$ are…