Related papers: Finite elements and the discrete variable represen…
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…
The systems with small binding energies and widely distributed in space bound-state wave functions are considered. Because the interaction potential is weak and rather localized compared to the characteristic sizes of wave functions of…
Using the finite-element discrete variable representation of the nonequilibrium Green's function (NEGF) we extend previous work [K.~Balzer et al., Phys. Rev. A \textbf{81}, 022510 (2010)] to nonequilibrium situations and compute---from the…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…
This hybrid method (FE-DVR), introduced by Resigno and McCurdy, Phys. Rev. A 62, 032706 (2000), uses Lagrange polynomials in each partition, rather than "hat" functions or Gaussian functions. These polynomials are discrete variable…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
The nonequilibrium Green's function formalism provides a versatile and powerful framework for numerical studies of nonequilibrium phenomena in correlated many-body systems. For calculations starting from an equilibrium initial state, a…
We have been calculated the ground state charge densities and energies of noble gas atoms through a single time dependent quantum fluid Schr$\ddot{o}$dinger equation. By using imaginary - time, the Schr$\ddot{o}$dinger equation has been…
Nonlinear energy functionals appearing in the calculus of variations can be discretized by the finite element (FE) method and formulated as a sum of energy contributions from local elements. A fast evaluation of energy functionals…
The advantage of using a Discrete Variable Representation (DVR) is that the Hamiltonian of two interacting particles can be constructed in a very simple form. However the DVR Hamiltonian is approximate and, as a consequence, the results…
The correlation discrete variable representation (CDVR) enables efficient quantum dynamics calculation with the multi-layer multi-configurational time-dependent Hartree (MCTDH) approach on general potential energy surfaces. It employs a…
The continuum description of active particle systems is an efficient instrument to analyze a finite size particle dynamics in the limit of a large number of particles. However, it is often the case that such equations appear as nonlinear…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We present a quantum kinetic approach for the time-resolved description of many-body effects in photoionization processes in atoms. The method is based on the non-equilibrium Green functions formalism and solves the Keldysh/Kadanoff-Baym…
We apply high-order mixed finite element discretization techniques and their associated preconditioned iterative solvers to the Variable Eddington Factor (VEF) equations in two spatial dimensions. The mixed finite element VEF…