相关论文: Direct Minimization Generating Electronic States w…
The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a "square lattice") is obtained within the density functional theory in the…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
Most spectroscopic methods for studying the electronic structure of metal surfaces have the disadvantage that either only occupied or only unoccupied states can be probed, and the signal is cut at the Fermi edge. This leads to significant…
We present a variational function that targets excited states directly based on their position in the energy spectrum, along with a Monte Carlo method for its evaluation and minimization whose cost scales polynomially for a wide class of…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
It is demonstrated that the Landau diamagnetism of the free electron gas and a monovalent metal can be considered as a Fermi surface effect. Only relatively small number of electron states close to the Fermi surface are diamagnetically…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
We study the ground-state energy of one-dimensional, non-interacting fermions subject to an external potential in the thermodynamic limit. To this end, we fix some (Fermi) energy $\nu>0$, confine fermions with total energy below $\nu$…
Very-low-energy electron diffraction with a support of full-potential band calculations is used to achieve the energy positions, K// dispersions, lifetimes and Fourier compositions of the photoemission final states in Bi2Sr2CaCu2O8 at low…
Correct prediction of the behavior of UO2 crystal, which is an antiferromagnetic system with strongly-correlated electrons, is possible by using a modified density functional theory, the DFT+U method. In the context of DFT+U, the energy of…
We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…
The ground-state energy and the density correlation function of the electron liquid in a thin one-dimensional wire are computed. The calculation is based on an approximate mapping of the problem with a realistic Coulomb interaction law onto…
The ground-state energy of a quantum impurity model can be calculated using the numerical renormalization group with a modified discretization scheme, with sufficient accuracy to reliably extract physical information about the system. The…
Using effective field theory methods, we calculate for the first time the complete fourth-order term in the Fermi-momentum or $k_{\rm F} a_s$ expansion for the ground-state energy of a dilute Fermi gas. The convergence behavior of the…
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…
In the previous paper I \cite{bhagwat20} we have shown that self-consistent Extended Thomas-Fermi (ETF) potentials and densities associated with a given finite-range interaction can be parametrized by generalized Fermi distributions. As a…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…