Related papers: Real-Space Spectral Approach to Orbital Magnetizat…
Spectral measures arise in numerous applications such as quantum mechanics, signal processing, resonances, and fluid stability. Similarly, spectral decompositions (pure point, absolutely continuous and singular continuous) often…
Numerical exact diagonalization is the ultimate method of choice in order to discuss static, dynamic, and thermodynamic properties of quantum systems. In this article we consider Heisenberg spin-systems and extend the range of applicability…
Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
We present a spectral Petrov-Galerkin method for the Boltzmann collision operator. We expand the density distribution $f$ to high order orthogonal polynomials multiplied by a Maxwellian. By that choice, we can approximate on the whole…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
We study orbital magnetism in a three-dimensional (3D) quantum dot with a parabolic confining potential. We calculate the free energy of the system as a function of the magnetic field and the temperature. By this, we show that the…
Quantum geometric formulations of linear and nonlinear responses can be constructed from a single building block in the form of a gauge-invariant interband transition operator. Here, we identify a second building block for quantum geometry:…
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 give the thermodynamic definition of the heat magnetization, and calculate with use of the Keldysh formalism in a curved spacetime. The heat magnetization is conjugate to a torsional magnetic field, which is analogous to the fact that…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
This paper describes the implementation of the direct solution method (DSM) using radial spectral elements for the calculation of synthetic seismograms in self-gravitating, spherically symmetric, non-rotating, anelastic, and transversely…
We study orbital magnetism of a degenerate electron gas in a number of two-dimensional integrable systems, within linear response theory. There are three relevant energy scales: typical level spacing, the energy related to the inverse time…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
We present a computational method to solve the magnetohydrodynamic equations in spherical geometry. The technique is fully nonlinear and wholly spectral, and uses an expansion basis that is adapted to the geometry: Chandrasekhar-Kendall…
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…
We study a system of spinless electrons moving in a two dimensional noncommutative space subject to a perpendicular magnetic field $\vec B$ and confined by a harmonic potential type ${1\over 2}mw_{0}r^2$. We look for the orbital magnetism…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…