Related papers: Electronic structure interpolation via atomic orbi…
In this paper a general theory for interpolation methods on a rectangular grid is introduced. By the use of this theory an efficient B-spline based interpolation method for spectral codes is presented. The theory links the order of the…
Ray tracing is increasingly utilized in wireless system simulations to estimate channel paths. In large-scale simulations with complex environments, ray tracing at high resolution can be computationally demanding. To reduce the computation,…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We develop a sampling scheme on the sphere that permits accurate computation of the spherical harmonic transform and its inverse for signals band-limited at $L$ using only $L^2$ samples. We obtain the optimal number of samples given by the…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
Interference is the mechanism through which waves can be structured into the most fascinating patterns. While for sensing, imaging, trapping, or in fundamental investigations, structured waves play nowadays an important role and are…
We study schemes for interpolating functions that take values in the special orthogonal group $SO(n)$. Our focus is on interpolation schemes obtained by embedding $SO(n)$ in a linear space, interpolating in the linear space, and mapping the…
Multirate integration uses different time step sizes for different components of the solution based on the respective transient behavior. For inter/extrapolation-based multirate schemes, we construct a new subclass of schemes by using…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
The multiscale patch scheme is built from given small micro-scale simulations of complicated physical processes to empower large macro-scale simulations. By coupling small patches of simulations over unsimulated spatial gaps, large savings…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…
We investigate the electronic structure of the strongly anisotropic, quasi low dimensional purple bronze Li0.9Mo6O17. Building on all-electron ab-initio band structure calculations we obtain an effective model in terms of four maximally…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high- resolution angle resolved photoemission…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…