Related papers: Bloch's theorem in orbital-density-dependent funct…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
We consider stationary and propagating solutions for a Bose-Einstein condensate in a periodic optical potential with an additional confining optical or magnetic potential. Using an effective mass approximation we express the condensate…
We investigate the Bloch bands and develop a linear response theory for nonlinear systems, where the interplay between topological parameters and nonlinearity leads to new band structures. The nonlinear system under consideration is…
We compute the average density of a three-dimensional multiband crystal of arbitrary symmetry, metal or insulator, to first and second order in a weak homogeneous magnetic field. To linear order and for insulators, the density follows the…
The topological classification of electronic band structures is based on symmetry properties of Bloch eigenstates of single-particle Hamiltonians. In parallel, topological field theory has opened the doors to the formulation and…
This work introduces the use of the Koopman operator theory to generate approximate analytical solutions for the zonal harmonics problem of a satellite orbiting a non-spherical celestial body. Particularly, the solution proposed directly…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
We propose a generalized composite fermion (CF) theory for fractional Chern insulators (FCIs) by adapting the quantum mechanics approach of CFs. The theoretical framework naturally produces an effective CF Hamiltonian and a wavefunction…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
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…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
Bloch waves and Bloch band of Bose-Einstein Condensates in optical lattices are studied. We provide further evidence for the loop structure in the Bloch band, and compute the critical values of the mean-field interaction strength for the…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
This work addresses the problem of elastic scattering through a localized impurity in a one-dimensional crystal with sublattice freedom degrees. The impurity yields long-range interferences in the local density of states known as Friedel…
Rotationally invariant combinations of the Brillouin zone-center Bloch functions are used as basis function to express in cylindrical coordinates the valence-band and Kane envelope-function Hamiltonians for wurtzite and zinc-blende…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
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…
Wave functions on periodic lattices are commonly described by Bloch band theory. Besides Abelian Bloch states labeled by a momentum vector, hyperbolic lattices support non-Abelian Bloch states that have so far eluded analytical treatments.…