Related papers: Assessing the Global Natural Orbital Functional Ap…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
We introduce 1-RDMFT in the canonical ensemble and then proceed to approximate the interacting ensemble by a non-interacting ensemble that maximizes the entropy, independently of temperature. Bosonic and Fermionic Sinkhorn algorithms are…
We present efficient algorithms for computing the $N$-point correlation functions (NPCFs) of random fields in arbitrary $D$-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences, and provide a…
We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…
Next-generation planetary tracking methods, such as interplanetary laser ranging (ILR) and same-beam interferometry (SBI) promise an orders-of-magnitude increase in the accuracy of measurements of solar system dynamics. This requires a…
The natural and Dyson orbitals are studied for small helium drops comprising 5 to 20 helium atoms interacting via a soft two-body gaussian potential. The wave functions of these drops have been obtained in the hyperspherical cluster model…
We have recently proposed a Nonequilibrium Green's Function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so called Generalized Kadanoff-Baym Ansatz the fundamental…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
Background: An electron localization function was originally introduced to visualize bond structures in molecules. It became a useful tool to describe electron configurations in atoms, molecules and solids. In nuclear physics, a nucleon…
We introduce the concept of natural super-orbitals for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with a vectorized operator. We relate these objects to measures of non-Gaussianity of…
Recent studies based on the relativistic mean field (RMF) model found certain nuclear empirical parameters, in particular the nucleon effective mass, to be strongly correlated with observable properties of Neutron Stars (NSs), such as the…
Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
A new analytical approach to the motion and radiation of (comparable mass) binary systems has been introduced in 1999 under the name of Effective One Body (EOB) formalism. We review the basic elements of this formalism, and discuss some of…
This work is devoted to the analysis of orbital patterns and related to them interatomic magnetic interactions in centrosymmetric monoclinic structures of BiMnO$_3$, which have been recently determined experimentally. First, we set up an…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…