Related papers: Stochastic Real-Time Second-Order Green's Function…
We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr\"odingers equation. In particular, this procedure…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
The accurate description of doubly-excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
The Coulomb Green's function (GF) for non-relativistic charged particle in field of attractive Coulomb force is extended to describe the interaction of two non-relativistic electrons through repulsive Coulomb forces. Closed-form expressions…
With an eye on plasma walls we investigate, within an effective model for the two active electrons involved in the process, secondary electron emission due to Auger de-excitation of metastable nitrogen $N_2(^3\sigma^+_u)$ molecules at…
Biochemical networks are the analog computers of life. They allow living cells to control a large number of biological processes, such as gene expression and cell signalling. In biochemical networks, the concentrations of the components are…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the…
In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
We present an efficient algorithm for obtaining the gauge-invariant gradient expansion of the local density of states and the free energy of a clean superconductor. Our method is based on a new mapping of the semiclassical linearized Gorkov…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…
We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the 2-, 3- and 4-site Hubbard models. This novel protocol significantly…
The computation of excited states in strongly interacting quantum many-body systems is of fundamental importance. Yet, it is notoriously challenging due to the exponential scaling of the Hilbert space dimension with the system size. Here,…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…