Related papers: Correcting basis set incompleteness in wave functi…
Starting from an asymptotically correct three-body Coulomb wave-function, we determine the effect of Coulomb final state interaction on the three-particle Bose-Einstein correlation function of similarly charged particles. We numerically…
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…
We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…
We apply the ideas of effective field theory to nonrelativistic quantum mechanics. Utilizing an artificial boundary of ignorance as a calculational tool, we develop the effective theory using boundary conditions to encode short-ranged…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
With the recent advances in the development of devices capable of performing quantum computations, a growing interest in finding near-term applications has emerged in many areas of science. In the era of non-fault tolerant quantum devices,…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
We make use of a Hylleraas-type wave function to derive an exact analytical model to quantify correlation in two-electron atomic/ionic systems and subsequently employ it to examine the role of inter-electronic repulsion in affecting (i) the…
We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…