Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
A dilute system of reacting particles transported by fluid flows is considered. The particles react as $A + A \to \varnothing$ with a given rate when they are within a finite radius of interaction. The system is described in terms of the…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Indirect methods in nuclear astrophysics are discussed. Recent work on Coulomb dissociation and an effective-range theory of low-lying electromagnetic strength of halo nuclei is presented. Coulomb dissociation of a halo nucleus bound by a…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on…
We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of…
We augment the time-linear formulation of the Kadanoff-Baym equations for systems of interacting electrons and quantized phonons or photons with the $G\widetilde{W}$ approximation, the Coulomb interaction $\widetilde{W}$ being dynamically…
We derive global analytic representations of fundamental solutions for a class of linear parabolic systems with full coupling of first order derivative terms where coefficient may depend on space and time. Pointwise convergence of the…
The state of the art for integral evaluation is that analytical solutions to integrals are far more useful than numerical solutions. We evaluate certain integrals analytically that are necessary in some approaches in quantum chemistry. In…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional…
Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…
Backpropagation is typically presented as a symbolic procedure: a backward pass topologically distinct from inference, with non-local error signals and synchronous global clocking, features with no clear analog in physical reality. Existing…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density…
This work is concerned with the theoretical study of nuclear reactions between light charged ions at incident energies around and below the reactants Coulomb barrier, with a focus on the energy range of astrophysical interest for Big Bang…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
\noindent\textbf{Background:} While many phenomenological models for nuclear fission have been developed, a microscopic understanding of fission has remained one of the most challenging problems in nuclear physics.…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…