Related papers: A Mixed Basis Density Functional Approach for One-…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
We construct a Wannier basis for twisted bilayer graphene that is projected only from the Bloch functions of the twisted bilayer flat bands. The $C_3$ and $C_{2} \mathcal{T}$ symmetries act locally on the Wannier functions while the Wannier…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
The nonlinear $n$-supersymmetry with holomorphic supercharges is investigated for the 2D system describing the motion of a charged spin-1/2 particle in an external magnetic field. The universal algebraic structure underlying the holomorphic…
An iterative scheme based on the kernel polynomial method is devised for the efficient computation of the one-body density matrix of weakly interacting Bose gases within Bogoliubov theory. This scheme is used to analyze the coherence…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
The one-body reduced density matrix $\gamma$ plays a fundamental role in describing and predicting quantum features of bosonic systems, such as Bose-Einstein condensation. The recently proposed reduced density matrix functional theory for…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…
We evaluate exactly the statistical integral for an inhomogeneous one-dimensional counterion-only Coulomb gas between two charged boundaries and from this compute the effective interaction, or disjoining pressure, between the bounding…
In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Ultra-cold atomic systems provide a versatile platform for exploring quantum phenomena, offering tunable interactions and diverse trapping geometries. In this study, we investigate a one-dimensional system of trapped fermionic atoms using…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…