Related papers: Real-Space Spectral Approach to Orbital Magnetizat…
We propose fast, exact and efficient algorithms for the convolution of two arbitrary functions on the sphere which speed up computations by a factor \order{\sqrt{N}} compared to present methods where $N$ is the number of pixels. No…
In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…
This paper presents a novel formulation and solution of orbit determination over finite time horizons as a learning problem. We present an approach to orbit determination under very broad conditions that are satisfied for n-body problems.…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Harmonic inversion has already been proven to be a powerful tool for the analysis of quantum spectra and the periodic orbit orbit quantization of chaotic systems. The harmonic inversion technique circumvents the convergence problems of the…
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…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We propose a nonlinear orbital magnetoelectric effect, which generates orbital magnetization quadratically in centrosymmetric materials where the linear orbital magnetoelectric effect is strictly forbidden. Using extended semiclassical…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
Using a quantum generalization of the Onsager principle of microscopic reversibility, the magnetization of a system in a non-equilibrium steady state quantum dot is formulated as a response of the interaction energy to an external field.…
We present a microscopic theory for the local (single site) orbital magnetization in tight-binding systems. Each occupied state of energy $\varepsilon_n$ contributes with a local orbital magnetic moment term ${\mathbf{ m}}_n({\mathbf{ r}})$…
The magnetoelectric effect has been actively studied in multiferroics since the first observation in an antiferromagnetic, $\mathrm{Cr_2O_3}$. This effect appears in systems without spatial inversion symmetry and time-reversal symmetry and…
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…
The orbital angular momentum operator expansion turns to be a powerful tool to construct the fully covariant partial wave amplitudes of hadron decay reactions and hadron photo- and electroproduction processes. In this paper we consider a…
The purpose of this work is to study spectral methods to approximate the eigenvalues of nonlocal integral operators. Indeed, even if the spatial domain is an interval, it is very challenging to obtain closed analytical expressions for the…
Self-adjoint operators on infinite-dimensional spaces with continuous spectra are abundant but do not possess a basis of eigenfunctions. Rather, diagonalization is achieved through spectral measures. The SpecSolve package [SIAM Rev., 63(3)…
We address the importance of the modern theory of orbital magnetization for spintronics. Based on an all-electron first-principles approach, we demonstrate that the predictive power of the routinely employed "atom-centered" approximation is…