相关论文: Conventional Quantum Chemical Correlation Energy v…
We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…
The energy-energy correlation function of the two-dimensional Ising model with weakly fluctuating random bonds is evaluated in the large scale limit. Two correlation lengths exist in contrast to one correlation length in the pure 2D Ising…
We study quantum coarse-grained entropy and demonstrate that the gap in entropy between local and global coarse-grainings is a natural generalization of entanglement entropy to mixed states and multipartite systems. This "quantum…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter systems from first principles. One of these methods,…
The concept of "quantum stress (QS)" is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…
Quantum correlations represent a fundamental tool for studies ranging from basic science to quantum technologies. Different non-classical correlations have been identified and studied, as entanglement and discord. In view of future…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
We provide a characterization of energy in the form of exchanged heat and work between two interacting constituents of a closed, bipartite, correlated quantum system. By defining a binding energy we derive a consistent quantum formulation…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
We study the ground-state correlation energy $E_{\rm c}$ of two electrons of opposite spin confined within a $D$-dimensional ball ($D \ge 2$) of radius $R$. In the high-density regime, we report accurate results for the exact and restricted…
The $\beta$-decay half-lives of nuclei are sensitive to the values of $Q_{\beta}$. For accurate theoretical predictions, it is essential to develop an effective interaction or an energy density functional (EDF) that can systematically…