Related papers: Atomic basis functions for molecular electronic st…
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…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
We investigate the application of the Sturmian basis set in relativistic atomic structure calculations. We propose a simple implementation of this approach and demonstrate its ability to provide various quantities for hydrogen-like ions,…
We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
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…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
We construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
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…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…