Related papers: Exact Exchange: a pathway for a Density Functional…
We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic response properties within time-dependent (TD)…
This work presents a new class of hybrid density functional theory (DFT) approximations, incorporating nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals are a…
A two-dimensional lattice model for non-interacting fermions in a magnetic field with half a flux quantum per plaquette and $N$ levels per site is considered. This is a model which exhibits the Integer Quantum Hall Effect (IQHE) in the…
We present a different approach to the fractional quantum Hall effect (FQHE), focusing it as a consequence of the change in the symmetry of the Hamiltonian of every electron in a two-dimensional electron gas (2DEG) under the application of…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
We study a low-energy effective field theory (EFT) describing the NN system in which all exchanged particles are integrated out. We show that fitting the residue of the 3S1 amplitude at the deuteron pole, rather than the 3S1 effective…
Transport and the approach to equilibrium in interacting classical and quantum systems is a challenging problem of both theoretical and experimental interest. One useful organizing principle characterizing equilibration is the dissipative…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
We report density-functional studies of several small molecules ($H_{2}, N_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI) approximation to the exact Kohn-Sham local exchange potential, using a three-dimensional…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
Topological insulators (TIs) are characterized by the quantum anomalous Hall effect (QAHE) on the topological surface states under time-reversal symmetry breaking. Motivated by recent experiments on the magneto-optical effects induced by…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…