Related papers: Nested Gausslet Basis Sets
The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V. M. Shabaev et al., Phys. Rev. Lett. 93, 130405 (2004)] is extended to problems with a non-local spherically-symmetric…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
We present a simplified method to generate the Hartree-Fock Gamow basis from realistic nuclear forces. The Hartree-Fock iteration in the harmonic-oscillator basis is first performed, and then the obtained HF potential is analytically…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
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…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
For a system of N qubits, spanning a Hilbert space of dimension d=2^N, it is known that there exists d+1 mutually unbiased bases. Different construction algorithms exist, and it is remarkable that different methods lead to sets of bases…
We present a unified approach to (bi-)orthogonal basis sets for gravitating systems. Central to our discussion is the notion of mutual gravitational energy, which gives rise to the self-energy inner product on mass densities. We consider a…
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…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the latter is considered here a valence orbital). Valence and core…
The pairing interaction among identical nucleons in a single-particle level is treated in the hamiltonian formalism using even Grassmann variables. A minimal (irreducible) basis having a remarkable symmetry property is set up using…
In this work we describe a new technique for numerical exact diagonalization. The method is particularly suitable for cold bosonic atoms in optical lattices, in which multiple atoms can occupy a lattice site. We describe the use of the…
Advantages of using a low-energy effective theory to study bound state properties are briefly discussed, and a nonperturbative implementation of such an effective theory is described within the context of nonrelativistic quantum mechanics.…
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and…
Recent developments have seen the application of finite Gaussian basis sets to the $\alpha(Z\alpha)^{n\geq3}$ vacuum polarization. The energy shift for $s$ and $p$ electron states have been tabulated and their convergence investigated. In…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…