Related papers: Accurate self-energy algorithm for quasi-1D system…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
A theoretical analysis is given of the equation of motion method, due to Alben et al., to compute the eigenvalue distribution (density of states) of very large matrices. The salient feature of this method is that for matrices of the kind…
Embedding calculations that find approximate solutions to the Schr\"{o}dinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective…
We consider the task of approximating the ground state energy of two-local quantum Hamiltonians on bounded-degree graphs. Most existing algorithms optimize the energy over the set of product states. Here we describe a family of shallow…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
The equilibrium state of a superfluid in a rotating cylindrical vessel is a vortex crystal -- an array of vortex lines which is stationary in the rotating frame. Experimental realisations of this behaviour typically show a sequence of…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
A simple, physically motivated, scaling hypothesis, which becomes exact in important limits, yields estimates for the ground-state energy of large, composed, systems in terms of the ground-state energy of its building blocks. The concept is…
Disorder is a key factor influencing the behavior of condensed states of matter, however the true extent of its impact is generally difficult to determine due to the prominent roles played by quantum interference, entanglement between spin…
The 'Neumann-Ulam' Monte-Carlo sampling is described for the calculation of a matrix inversion or a Green function in case of Hubbard-Stratonovich (HS-)transformed coherent state path integrals. We illustrate how to circumvent direct…
In this work we present a numerical method to solve the set of Dyson-like equations arising the context of non-equilibrium Green's functions. The technique is based on the self-consistent solution of the Dyson equations for the interacting…
Eigenvalues of the Breit equation, in which only the static Coulomb potential is considered, have been found. Over the past decades several authors have analyzed the Breit equation to obtain numerically or by approximation an estimation of…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
We propose a general-purpose quantum algorithm for preparing ground states of quantum Hamiltonians from a given trial state. The algorithm is based on techniques recently developed in the context of solving the quantum linear systems…