Related papers: Almost Exact Exchange At Almost No Cost
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
We review some recent progresses in study of the 1D strongly correlated electron systems of long range hopping and exchange. The systems are completely integrable, with infinite number of constants of motions. The results of the physical…
Interval exchange transformations are typically uniquely ergodic maps and therefore have uniformly distributed orbits. Their degree of uniformity can be measured in terms of the star-discrepancy. Few examples of interval exchange…
We study the full counting statistics for the transmission of two identical particles with positive or negative symmetry under exchange for the situation where the scattering depends on energy. We find that, besides the expected sensitivity…
The symmetry of exchange interaction of charge carriers in semiconductor nanostructures (quantum wells and quantum dots) is analysed. It is shown that the exchange Hamiltonian of two particles belonging to the same energy band can be…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
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…
We consider the problem of optimal exchange which can be formulated as a kind of optimal transportation problem. The existence of an optimal solution and a duality theorem for the optimal exchange problem are proved in case of completely…
The Casimir interaction between two perfectly conducting, infinite, concentric cylinders is computed using a semiclassical approximation that takes into account families of classical periodic orbits that reflect off both cylinders. It is…
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…
A general condition for the self-consistency of a semiclassical approximation to a given system is suggested. It is based on the eigenvalue distribution of the relevant Hessian evaluated at the streamline configurations (configurations that…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…