相关论文: Hybrid atomic orbital basis from first principles:…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
The use of plane wave approximation in molecular orbital tomography via high-order harmonic generation has been questioned since it was proposed, owing to the fact that it ignores the essential property of the continuum wave function. To…
We develop a quantum simulator architecture that is suitable for the simulation of $U(1)$ Abelian gauge theories such as quantum electrodynamics. Our approach relies on the ability to control the hopping of a particle through a barrier by…
The nominal divide between $p$- and $d$-electron systems often obscures a deep underlying unity in condensed matter physics. This review elucidates the orbital homology between the $p$ and $t_{2g}$ orbital manifolds, establishing the…
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…
Bound state properties of few single and double-$\Lambda$ hypernuclei is critically examined in the framework of core-$\Lambda$ and core+$\Lambda+\Lambda$ few-body model applying hyperspherical harmonics expansion method (HHEM). The…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
We propose to combine Bose-Einstein condensation in higher Bloch bands and a driven-dissipative cavity-BEC system into a hybrid light-matter platform. Specifically, the condensate is trapped in a bipartite $s$-$p_x$-$p_y$-lattice, with a…
Recent advanced experimental implementations of optical lattices with highly tunable geometry open up new regimes for quantum many-body states of matter that previously had not been accessible. Here we introduce a symmetry-based method of…
The orbital basis is natural when one needs to calculate the effect of local interactions or to unravel the role of orbital physics in the response to external probes. In systems with nonsymmorphic point groups, such as the iron-based…
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
The construction of initial-data sets representing binary black-hole configurations in quasi-circular orbits is studied in the context of the conformal-imaging formalism. An effective-potential approach for locating quasi-circular orbits is…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…
Recently, the spinning tethered system is regarded as a typical and fundamental space structure attracting great interest of the aerospace engineers, and has been discussed primarily for specific space missions in past decades, including…
We explore the performance of an updated effective-one-body (EOB) model for spin-aligned coalescing black hole binaries designed to deal with any orbital configuration. The model stems from previous work involving the \TEOBResumS{} waveform…