Related papers: Fully analytic G$_0$W$_0$ nuclear gradients
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order error due to the constituents' approximation. The utility of such robust…
In this work, we present an analytical theory of strongly correlated Wigner crystals (WCs) in the lowest Landau level (LLL) by constructing an approximate, but accurate effective two-body interaction for composite fermions (CFs)…
A fully analytical approach based on the equation of motion technique to investigate the spectral properties and orbital occupations in an interacting double quantum dot in equilibrium is presented. By solving a linear system for the…
We construct several towers of scalar quantum field theories with an $O(N)$ symmetry which have higher derivative kinetic terms. The Lagrangians in each tower are connected by lying in the same universality class at the $d$-dimensional…
We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
We analyze the convergence of the Conjugate Gradient (CG) method in exact arithmetic, when the coefficient matrix $A$ is symmetric positive semidefinite and the system is consistent. To do so, we diagonalize $A$ and decompose the algorithm…
Linear optical circuits with single-photon sources offer a promising platform for quantum chemistry and machine learning. However, current applications are all based on support vector machines or gradient-free optimization methods. This…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that…
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…
We have studied nuclear fusion reactions from the Coulomb explosion of deuterium clusters induced by high-intensity laser beams within a transport approach. By incorporating the D+D $\rightarrow$ n + He$^3$ channel as inelastic collisions…
An approach to achieve nuclear fusion utilizing the formation of high densities of electrons and neutrals is described. The profusion of low energy electrons provides high dynamic electric fields that help reduce the Coulomb barrier in…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
An effective hadronic lagrangian consistent with the symmetries of quantum chromodynamics and intended for applications to finite-density systems is constructed. The degrees of freedom are (valence) nucleons, pions, and the low-lying…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…