Related papers: A Third-Order Relativistic Algebraic Diagrammatic …
First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for…
The $\mathcal{N}=1$ superconformal field theories that arise in AdS-CFT from placing a stack of D3-branes at the singularity of a toric Calabi-Yau threefold can be described succinctly by dimer models. We present an efficient algorithm for…
Applying a linearization theorem due to J. Mujica, we study the ideals of bounded holomorphic mappings $\mathcal{H}^\infty\circ\mathcal{I}$ generated by composition with an operator ideal $\mathcal{I}$. The bounded-holomorphic dual ideal of…
This paper investigates the application of unsupervised learning methods for computed tomography (CT) reconstruction. To motivate our work, we review several existing priors, namely the truncated Gaussian prior, the $l_1$ prior, the total…
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of…
An efficient technique based on low-rank separated approximations is proposed for computation of three-dimensional integrals arising in the energy deposition model that describes ion-atomic collisions. Direct tensor-product quadrature…
In this work, we propose an efficient and accurate computational method to evaluate the many-potential $\alpha\left(Z\alpha\right)^{n\ge3}$ vacuum polarization density of hydrogen-like atoms within the finite-basis approximation of the…
CDF2PDF is a method of PDF estimation by approximating CDF. The original idea of it was previously proposed in [1] called SIC. However, SIC requires additional hyper-parameter tunning, and no algorithms for computing higher order derivative…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
3D volumetric reconstruction from incomplete or noisy measurements is a fundamental problem in medical imaging and computational tomography. Deep image prior (DIP)-based methods have recently shown strong capability for solving inverse…
We have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are…
The structure-preserving doubling algorithm (SDA) is a fairly efficient method for solving problems closely related to Hamiltonian (or Hamiltonian-like) matrices, such as computing the required solutions to algebraic Riccati equations.…
Many Hamiltonian systems can be recast in multi-symplectic form. We develop a reduced-order model (ROM) for multi-symplectic Hamiltonian partial differential equations (PDEs) that preserves the global energy. The full-order solutions are…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…
We address in this work the question of the discretization of two-dimensional periodic Dirac Hamiltonians. Standard finite differences methods on rectangular grids are plagued with the so-called Fermion doubling problem, which creates…
Bonnor's map in General Relativity is duality between (dimensionally reduced) vacuum gravity and static truncation of electro-vacuum theory. It was used as a tool to generate an exact solution of electro-vacuum from some vacuum solution. It…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
We employ the time-dependent R-Matrix (TDRM) method to calculate anisotropy parameters for positive and negative sidebands of selected harmonics generated by two-color two-photon above threshold ionization of argon. We consider odd…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…