Related papers: Reverse engineering in many-body quantum physics: …
In the pursuit of numerically identifying the ground state of quantum many-body systems, approximate quantum wavefunction ansatzes are commonly employed. This study focuses on the spectral decomposition of these approximate quantum…
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven…
The most challenging scenario for Kohn-Sham density functional theory, that is when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
How does charge density constrain many-body wavefunctions in nature? The Hohenberg-Kohn theorem for non-relativistic, interacting many-body Schr\"odinger systems is well-known and was proved using \emph{reductio-ad-absurdum}; however, the…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
We are concerned with few-particle correlations in a fermionic system at finite temperature and density. Within the many-body Green functions formalism the description of correlations is provided by the Dyson equation approach that leads to…
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Nonlocal effective interactions are inherent to non-relativistic quantum many-body systems, but their systematic resummation poses a significant challenge known as the ``vertex problem" in many-body perturbation theory. We introduce a…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
The theory of real-time quantum many-body dynamics as put forward in Ref. [arXiv:0710.4627] is evaluated in detail. The formulation is based on a generating functional of correlation functions where the Keldysh contour is closed at a given…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Many-body quantum systems present a rich phenomenology which can be significantly altered when they are in contact with an environment. In order to study such setups, a number of approximations are usually performed, either concerning the…
The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Recent breakthroughs in the creation of ultra-cold atomic gases in the laboratory have ushered in major changes in physical science. Many novel experiments are now possible, with an unprecedented control of interaction, geometry and purity.…
Restricted Boltzmann Machines (RBM) are simple statistical models defined on a bipartite graph which have been successfully used in studying more complicated many-body systems, both classical and quantum. In this work, we exploit the…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…