Related papers: Fully analytic G$_0$W$_0$ nuclear gradients

Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model…

The reliable {\it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The $GW$+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and…

We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…

Motivated by the successes of relativistic theories in studies of atomic/molecular and nuclear systems and the need for a relativistic chiral force in relativistic nuclear structure studies, we explore a new relativistic scheme to construct…

We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…

Using a complete basis set we have obtained an analytic expression for the matrix elements of the Coulomb interaction. These matrix elements are written in a closed form. We have used the basis set of the three-dimensional isotropic quantum…

We present a feasibility study for a new analysis for extracting the angle gamma of the Unitarity Triangle from the study of the neutral B meson decays. We reconstruct the decay channel B0 ->D0 K*0 with the K*0->K+pi- and the D0 -> KSpipi…

The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…

Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…

We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…

Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…

Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

Because the interaction is well-known, Coulomb excitation is one of the best tools for the investigation of nuclear properties. In the last 3 decades new reaction theories for Coulomb excitation have been developed such as: (a) relativistic…

We present a combined experimental and theoretical study of the mutual neutralization process in collisions of lithium ions (Li+) with deuterium anions (D-) at collision energies below 1 eV. We employ a merged-beam apparatus to determine…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

The Calogero-Sutherland model represents a paradigmatic example of an integrable quantum system with applications ranging from cold atoms to random matrix theory. Combining sum rules with the Monte Carlo technique, we introduce a stochastic…

We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…

Recent observation and analysis of kilonovae (KNe) spectra as a result of neutron star mergers require accurate and complete atomic structure and collisional data for interpretation. Ideally, the atomic datasets for elements predicted to be…

The decomposition of tensors into simple rank-1 terms is key in a variety of applications in signal processing, data analysis and machine learning. While this canonical polyadic decomposition (CPD) is unique under mild conditions, including…