Related papers: Regularization of Multi-Reference Energy Density F…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
The recently proposed Symmetry-Conserving Energy Density Functional approach [G. Hupin, D. Lacroix and M. Bender, Phys. Rev. C84, 014309 (2011)] is applied to perform Variation After Projection onto good particle number using Skyrme…
Within the framework of Skyrme energy-density functional theory, the nucleus-nucleus potential is calculated and potential energy surface is obtained with different effective forces for accurately estimating the formation cross sections of…
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
Accurate atomic physics reference data are a crucial requirement for analysis and interpretation of observed spectra, even more so for observations with high spectral resolution. This document provides a curated list of atomic physics…
Unsteady Aerodynamic Shape Optimization presents new challenges in terms of sensitivity analysis of time-dependent objective functions. In this work, we consider periodic unsteady flows governed by the URANS equations. Hence, the resulting…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
Based on the semi-classical extended Thomas-Fermi approach, we study the mass dependence of the symmetry energy coefficients of finite nuclei for 36 different Skyrme forces. The reference densities of both light and heavy nuclei are…
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new…
The Functional Renormalisation Group approach is applied the imbalanced many-fermion systems. The system is found to exhibit the first order phase transition from the superfluid to normal phase when the density (chemical potential) mismatch…
Over the past decade, machine learning has been successfully applied in various fields of science. In this study, we employ a deep learning method to analyze a Skyrme energy density functional (Skyrme-EDF), that is a Kohn-Sham type…
In this paper we will compare two different methods of regularizing the kinetic energy density for a massless scalar field in the presence of a static scalar potential. One method of regularization is to subtract the cosmological constant…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
By introducing a shape manifold as a solution set to solve inverse obstacle scattering problems we allow the reconstruction of general, not necessarily star-shaped curves. The bending energy is used as a stabilizing term in Tikhonov…