Related papers: Wavefunctions for large electronic systems
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
A simple real-space model for the electron wavefunction is suggested, based on a transverse wave with helicity, rotating at mc^2/h. The mapping of the real two-dimensional vector phasor to the complex plane permits this to satisfy the…
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
In earlier papers on the loop variable approach to gauge invariant interactions in string theory, a ``wave functional'' with some specific properties was invoked. It had the purpose of converting the generalized momenta to space time…
Maxwell's equations in the vacuum can be formally cast in the form of Schr\"odinger's equation. Unfortunately, the vector to which this equation directly applies is not a wavefunction: its amplitude squared is not a probability density but…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
In the work by T. Duyckaerts and F. Merle, they studied the variational structure near the ground state solution $W$ of the energy critical wave equation and classified the solutions with the threshold energy $E(W,0)$ in dimensions…
Electron clusters, X-rays and nanosecond radio-frequency pulses are produced by 100 mW continuous-wave laser illuminating ferroelectric crystal of LiNbO_3. A long-living stable electron droplet with the size of about 100 mcm has freely…
For a dissipative system with Ohmic friction, we obtain a simple and exact solution for the wave function of the system plus the bath. It is described by the direct product in two independent Hilbert space. One of them is described by an…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. In a GaAs quantum wire, a critical density has been found, below which the electron density has a strong spatial inhomogeneity.…
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…
In this letter we investigate the common procedure in which any wave function is expanded into a series of eigenfunctions. It is shown that as far as dynamical systems are concerned the expanding procedure involves various mathematical and…
It has been recently conjectured that the exact eigenfunctions of quantum mirror curves can be obtained by combining their WKB expansion with the open topological string wavefunction. In this paper we give further evidence for this…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
Tormen and Bertschinger have presented an algorithm which allows the dynamic range of N-body simulations to be extended by adding long-wavelength power to an evolved N-body simulation. This procedure is of considerable interest as it will…
A calculation of the classical analogue for the quantum wave function and local denity of states, in energy representation, is presented for simple Hamiltonian systems. Sucha analogous were proposed by M. V. Berry and A. voros considering…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…