Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
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…
Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…
A classical dynamical model that treats break-up stochastically is presented for low energy reactions of weakly-bound nuclei. The three-dimensional model allows a consistent calculation of breakup, incomplete and complete fusion cross…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…
We investigate higher order effects in electromagnetic dissociation of neutron halo nuclei using a simple and realistic zero range model for the neutron-core interaction. In the sudden (or Glauber) approximation all orders in the…
Many students in upper-division physics courses struggle with the mathematically sophisticated tools and techniques that are required for advanced physics content. We have developed an analytical framework to assist instructors and…
To provide a practitioner's introduction to the study of the nuclear pasta, this article presents a brief review of the evolution of the methods used to study nucleon dynamics. This is followed with a more complete description of the…
We propose a new quantum mechanical method to evaluate complete and incomplete fusion in collisions of weakly bound nuclei. The method is applied to the $^{7}{\rm Li}+^{209}{\rm Bi}$ system and the results are compared to experimental data.…
Energy-dependent sum rules are useful tools in many fields of physics. In nuclear physics, they typically involve an integration of the response function over the nuclear spectrum with a weight function composed of integer powers of the…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
Generalized planning aims to learn policies that generalize across collections of instances within a classical planning domain. Recent Graph Neural Network (GNN) approaches have learned nearly perfect policies for several domains. This work…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
Infinite nuclear matter is studied by resuming the series of ladder diagrams based on the results developed by us in Ann. Phys. 437, 168741 (2022). The master formula for the energy density is explicitly solved for the case of contact…
Fast and efficient machine learning is of growing interest to the scientific community and has spurred significant research into novel model architectures and hardware-aware design. Recent hard? and software co-design approaches have…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…