Related papers: Real-Space Green's functions for Warm Dense Matter
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
A quantum kinetic theory for correlated charged-particle systems in strong time-dependent electromagnetic fields is developed. Our approach is based on a systematic gauge-invariant nonequilibrium Green's functions formulation. We…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We propose a new method for the evaluation of the particle density and kinetic pressure profiles in inhomogeneous one-dimensional systems of non-interacting fermions, and apply it to harmonically confined systems of up to N=1000 fermions.…
The Green's function plays a crucial role when studying the nature of quantum many-body systems, especially strongly-correlated systems. Although the development of quantum computers in the near future may enable us to compute energy…
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
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 many-body Green's function provides access to electronic properties beyond density functional theory level in ab inito calculations. In this manuscript, we propose a deep learning framework for predicting the finite-temperature Green's…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
Holes in a Mott insulator are represented by spinless fermions in the fermion-boson model introduced by Edwards. Although the physically interesting regime is for low to moderate fermion density the model has interesting properties over the…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
We study the nonequilibrium Keldysh Green's function for an N-orbital Anderson model at high bias voltages, extending a previous work, which for the case only with the spin degrees of freedom N=2, to arbitrary N. Our approach uses an…