Related papers: Angular Gausslets
We simulate angular resolved RABBITT (Reconstruction of Attosecond Beating By Interference of Two-photon Transitions) measurements on valence shells of noble gas atoms (Ne, Ar, Kr, and Xe). Our non-perturbative numerical simulation is based…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We look at the foundations of electromagnetism in this chapter of the "eletromagnetism" book. For doing this, after some review (constraints on photon mass etc.), we use two approaches. The first one is to formulate a Parametrized…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Gaussian beams are asymptotically valid high frequency solutions to hyperbolic partial differential equations, concentrated on a single curve through the physical domain. They can also be extended to some dispersive wave equations, such as…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
Use of the Laguerre-Gaussian fields in an atom-light interaction makes the linewidth of the optical spectrum narrow. We exploit this fact for providing the ability to accomplish simultaneous ultra-high precision and spatial resolution atom…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
The diagram showing off-center nested spheres which is traditionally used to illustrate the Doppler effect, is misleading and its trigonometric analysis leads to errors concerning light, because electromagnetic Doppler and aberration…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
In a recent work, van Setten and coworkers have presented a carefully converged $G_0W_0$ study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two different codes they found excellent agreement to within few 10…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
The traditional Gaussian basis sets used in modern quantum chemistry lack an electron-nuclear cusp, and hence struggle to accurately describe core electron properties. A recently introduced novel type of basis set, mixed ramp-Gaussians,…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…