相关论文: Fast optical absorption spectra calculations for p…
We derive a Ewald decomposition for the Stokeslet in planar periodicity and a novel PME-type O(N log N) method for the fast evaluation of the resulting sums. The decomposition is the natural 2P counterpart to the classical 3P decomposition…
We investigate higher order symplectic integration strategies within Bayesian cosmic density field reconstruction methods. In particular, we study the fourth-order discretisation of Hamiltonian equations of motion (EoM). This is achieved by…
The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the…
Broadband absorption in the visible spectrum is essential in optoelectronic applications that involve power conversion such as photovoltaics and photocatalysis. Most ultrathin broadband absorbers use parasitic plasmonic structures that…
We present an efficient separable approach to the estimation and reconstruction of the bispectrum and the trispectrum from observational (or simulated) large scale structure data. This is developed from general CMB (poly-)spectra methods…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
In a previous letter, we computed the decay constants of heavy pseudoscalar mesons in the framework of relativistic (instantaneous) Bethe-Salpeter method (full $0^-$ Salpeter equation), in this letter, we solve the full $1^-$ Salpeter…
We present a new sublinear time algorithm for approximating the spectral density (eigenvalue distribution) of an $n\times n$ normalized graph adjacency or Laplacian matrix. The algorithm recovers the spectrum up to $\epsilon$ accuracy in…
A systematic analysis of low-lying quadrupole and octupole collective states is presented, based on the microscopic energy density functional framework. By mapping the deformation constrained self-consistent axially symmetric mean-field…
We propose a method for obtaining effective lifetimes of scattering electronic states for avoiding the artificially confinement of the wave function due to the use of incomplete basis sets in time-dependent electronic-structure calculations…
Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the…
We propose and theoretically investigate a hybrid system composed of a crystal of trapped ions coupled to a cloud of ultracold fermions. The ions form a periodic lattice and induce a band structure in the atoms. This system combines the…
Efficient fourth order symplectic integrators are proposed for numerical integration of separable Hamiltonian systems H(p,q)=T(p)+V(q). Symmetric splitting coefficients with five to nine stages are obtained by higher order decomposition of…
We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that…
To achieve a distributed reflectivity measurement along an optical fiber, we develop a simplified cost-effective configuration of optical correlation- (or coherence-) domain reflectometry based on a synthesized optical coherence function by…
A novel, to the best of our knowledge, ultralow-temperature luminescence thermometry strategy is proposed, based on a measurement of relative intensities of hyperfine components in the spectra of Ho$^{3+}$ ions doped into a crystal. A…
We present the appearance of nearly flat band states with nonzero Chern numbers in a two-dimensional "diamond-octagon" lattice model comprising two kinds of elementary plaquette geometries, diamond and octagon, respectively. We show that…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective…
The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of…