Related papers: Broken Symmetry in Density-Functional Theory: Anal…
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors. For the…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
We systematically derive the consistency relations associated to the non-linearly realized symmetries of theories with spontaneously broken conformal symmetry but with a linearly-realized de Sitter subalgebra. These identities relate…
On the example of a real scalar field, an approach to quantization of non-linear fields and construction of the perturbation theory with account of spontaneous symmetry breaking is proposed. The method is based on using as the main…
The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. The theory of quantum entanglement is currently leading to a paradigm shift in understanding…
We use the recently developed Kinetic Field Theory (KFT) for cosmic structure formation to show how non-linear power spectra for cosmic density fluctuations can be calculated in a mean-field approximation to the particle interactions. Our…
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC)…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
Cut-and-project from a symmetric structure in a higher-dimensional space is a standard method for describing the structure of a large class of quasicrystals. By means of a novel localization procedure, we now show how local physical…
Continuous symmetries and their breaking play a prominent role in contemporary physics. Effective low-energy field theories around symmetry breaking states explain diverse phenomena such as superconductivity, magnetism, and the mass of…
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional perturbation theory in a numerical atom-centered framework…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
Spontaneous symmetry breaking originats in quantum mechanical measurement of the relevant observable defining the physical situation, order parameter is the average of this observable. A modification is made on the random-phase postulate…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
In this work a periodic crystal with point defects is described in the framework of linear response theory for broken symmetry states using correlation functions and Zwanzig-Mori equations. The main results are microscopic expressions for…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
We discuss a non-equilibrium dynamical mean-field framework for simulating inhomogeneous Hubbard models with local disorders. Our approach treats electron interactions and disorders on equal footing, by considering only local dynamical…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
We study the ground state properties of rectangular quantum dots by using the spin-density-functional theory and quantum Monte Carlo methods. The dot geometry is determined by an infinite hard-wall potential to enable comparison to…