Related papers: Wavefunction-based correlated ab initio calculatio…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…
The partition function with ring diagrams at finite temperature is exactly caluclated by using contour integrals in the complex energy plane. It contains a pole part with temperature and momentum dependent mass and a phase shift part…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
We propose fractional anomalous Hall crystals (FAHCs) as possible ground states of strongly interacting electrons in parent bands with Berry curvature. FAHCs are exotic states of matter that spontaneously break continuous translation…
In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The…
The interplay between spin and charge degrees of freedom arising from doping a Mott insulating quantum spin liquid (QSL) has been a topic of research for several decades. Calculating properties of these fractionalized metallic states in…
When two-dimensional electrons are subjected to a very strong magnetic field, they are believed to form a triangular Wigner crystal. We demonstrate that, in the entire crystal phase, this crystal is very well represented by a…
Recent experiments have revealed the profound effect of strong light-matter interactions in optical cavities on the electronic ground state of molecular systems. This phenomenon, known as vibrational strong coupling (VSC), can modify…
Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…
The two-dimensional Wigner crystals are studied with the variational quantum Monte Carlo method. The close relationship between the ground-state wavefunction and the collective excitations in the system is illustrated, and used to guide the…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
New trial wave functions corresponding to half filling quantum Hall states are proposed. These wave functions are constructed by first pairing up the quasielectrons of the 1/3 Laughlin quantum Hall state, with the same relative angular…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
Eigenvalues and wave functions describing free electron gases in toroidal shells are determined using a basis set expansion natural to the system geometry. Couplings between azimuthal and poloidal modes are found to be appreciable at lower…