相关论文: Hybrid atomic orbital basis from first principles:…
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…
The use of the hyperspherical harmonic (HH) basis in the description of bound states in an $A$-body system composed by identical particles is normally preceded by a symmetrization procedure in which the statistic of the system is taken into…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
Recently, a method to image molecular electronic wave functions using high harmonic generation (HHG) was introduced by Itatani \textit{et al.\} [Nature {\textbf{432}}, 876 (2004)]. We show that, while the tomographic reconstruction of…
In this article, equilibrium points and families of periodic orbits in the vicinity of the collinear equilibrium points of a binary asteroid system are investigated with respect to the angular velocity of the secondary body, the mass ratio…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We propose boundary obstructed topological phases caused by Wannier orbital shift between ordinary atomic sites, which, however, cannot be indicated by symmetry eigenvalues at high symmetry momenta (symmetry indicators) in bulk. On the open…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
A complete formalism for constructing initial data representing black-hole binaries in quasi-equilibrium is developed. Radiation reaction prohibits, in general, true equilibrium binary configurations. However, when the timescale for orbital…
Advancements in gravitational-wave interferometers, particularly the next generation, are poised to profoundly impact gravitational wave astronomy and multimessenger astrophysics. A hybrid quantum algorithm is proposed to carry out quantum…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The current paradigm for constructing waveforms from precessing compact binaries is to first construct a waveform in a non-inertial, co-precessing binary source frame followed by a time-dependent rotation to map back to the physical,…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
The random phase approximation (RPA) and the $GW$ approximation share the same total energy functional but RPA is defined on a restricted domain of Green's functions determined by a local Kohn-Sham (KS) potential. In this work, we perform…