相关论文: Efficient basis expansion for describing linear an…
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also includes the electronic spin-degrees of freedom as extended…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Electromagnetic particle simulation model has been formulated and verified for nonlinear processes of lower hybrid (LH) waves in fusion plasmas. Electron dynamics is described by the drift kinetic equation using either kinetic momentum or…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard…
Many stellar systems exhibit a finite spatial extent, yet constructing self-consistent spherical models with a prescribed outer boundary is non-trivial because sharp density cutoffs introduce discontinuities that lead to inconsistencies in…
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…
We construct a reduced, data-driven, parameter dependent effective Stochastic Differential Equation (eSDE) for electric-field mediated colloidal crystallization using data obtained from Brownian Dynamics Simulations. We use Diffusion Maps…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
Localized solutions of the Dirac equation for an electron moving in free space and electromagnetic field lattices with periodic dependence on space-time coordinates (electromagnetic space-time crystals) are treated using the expansions in…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
Representing a strongly interacting multi-particle wave function in a finite product basis leads to errors. Simple rescaling of the contact interaction can preserve the low-lying energy spectrum and long-wavelength structure of wave…
This paper summarizes the motivations and results obtained so far in the frame of a particular non-linearization of Classical Electrodynamics, which was called Extended Electrodynamics. The main purpose pursued with this non-linear…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
An analytical representation for the spatial and temporal dynamics of the simplest of the diffusions -- Bronwian diffusion in an homogeneous slab geometry, with radial symmetry -- is presented. This representation is useful since it…
Tensor analysis provides a frame-invariant foundation for continuum mechanics, yet numerical implementations rely on matrix representations expressed in user-selected bases. When these bases are non-Cartesian and non-orthonormal, additional…
We show how it is possible to formulate Euclidean two-dimensional quantum gravity as the scaling limit of an ordinary statistical system by means of dynamical triangulations, which can be viewed as a discretization in the space of…