相关论文: Hybrid atomic orbital basis from first principles:…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…
The direct variational determination of the two-electron reduced-density matrix (2-RDM) is usually carried out under the assumption that the 2-RDM is a real-valued quantity. However, in systems that possess orbital angular momentum…
Magnetic toroidal dipole (MTD) is one of a fundamental constituent to induce magneto-electric effects in the absence of both spatial inversion and time-reversal symmetries. We report on a microscopic investigation of the atomic-scale MTD in…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We theoretically study orbital alignment in x-ray-ionized atoms and ions, based on improved electronic-structure calculations starting from the Hartree-Fock-Slater model. We employ first-order many-body perturbation theory to improve the…
We construct a minimal four-band model for the two-dimensional (2D) topological insulators and quantum anomalous Hall insulators based on the $p_x$- and $p_y$-orbital bands in the honeycomb lattice. The multiorbital structure allows the…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
In this work, atomic calculations were performed within the local-density and generalized-gradient approximations of exchange and correlation density functionals within density-functional theory to provide accurate periodic trends of first…
We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
Hybrid entangled states exhibit entanglement between different degrees of freedom of a particle pair and thus could be useful for asymmetric optical quantum network where the communication channels are characterized by different properties.…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Generic low-dimensional Hamiltonian systems feature a structured, mixed classical phase-space. The traditional Percival classification of quantum spectra into regular states supported by quasi-integrable regions and irregular states…
Higher-order topological insulators (HOTIs) have attracted much attention in photonics due to the tightly localized disorder-robust corner and hinge states. Here, we reveal an unconventional HOTI phase with vanishing dipole and quadrupole…