Related papers: Basis functions for electronic structure calculati…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
Spherical Harmonic Gaussian type orbitals and Slater functions can be expressed using spherical coordinates or a linear combinations of the appropriate Cartesian functions. General expressions for the transformation coefficients between the…
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all…
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…
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…
Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
Spherical $t$-designs on $\mathbb{S}^{d}\subset\mathbb{R}^{d+1}$ provide $N$ nodes for an equal weight numerical integration rule which is exact for all spherical polynomials of degree at most $t$. This paper considers the generation of…
In this paper, we compare two optimization algorithms using full Hessian and approximation Hessian to obtain numerical spherical designs through their variational characterization. Based on the obtained spherical design point sets, we…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
This article deals with the efficient and accurate computation of the electrostatic forces between charged, spherical dielectric particles undergoing mutual polarisation. We use the spectral Galerkin boundary integral equation framework…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
Closed formulas in terms of double sums of Clebsch-Gordan coefficients are computed for the evaluation of bra-ket spherical harmonic overlap integrals of a wide class of trigonometric functions. These analytical expressions can find useful…
The Schur basis on n d-dimensional quantum systems is a generalization of the total angular momentum basis that is useful for exploiting symmetry under permutations or collective unitary rotations. We present efficient (size…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
In this paper, we derive a general formula for the quantized fractional corner charge in two-dimensional C_n-symmetric higher-order topological insulators. We assume that the electronic states can be described by the Wannier functions and…
We study Euclidean 3D N=2 supersymmetric gauge theories on squashed three-spheres preserving isometries SU(2) x U(1) or U(1) x U(1). We show that, when a suitable background U(1) gauge field is turned on, these squashed spheres support…