Related papers: Core reconstruction in pseudopotential calculation…
We present a reconstruction algorithm for recovering both "magnetic-hard" and "magnetic-soft" obstacles in a background domain with known isotropic medium from the boundary impedance map. We use in our algorithm complex geometric optics…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
In recent years, an increasing attention has been paid to quantum heterostructures with tailored functionalities, such as heterojunctions and quantum matematerials, in which quantum dynamics of electrons can be described by the…
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…
Quantum computers, using efficient Hamiltonian evolution routines, have the potential to simulate Green's functions of classically-intractable quantum systems. However, the decoherence errors of near-term quantum processors prohibit large…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
The lack of structural symmetry which usually characterizes semiconductor quantum dots lifts the energetic degeneracy of the bright excitonic states and hampers severely their use as high fidelity sources of entangled photons. We…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
With a super-high-efficient numerical algorithm, we are able to self-consistently calculate the Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The…
The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET the…
The challenge of explicitly evaluating, in elementary closed form, the weakly singular sixfold integrals for potentials and forces between two cubes has been taken up at various places in the mathematics and physics literature. It created…
In this paper, we deal with the problem of determining perfectly insulating regions (cavities) from one boundary measurement in a nonlinear elliptic equation arising from cardiac electrophysiology. Based on the results obtained in [9] we…
Single particle cryo-electron microscopy has become a critical tool in structural biology over the last decade, able to achieve atomic scale resolution in three dimensional models from hundreds of thousands of (noisy) two-dimensional…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the asymptotic behaviour as $\mathbf{r} \to \infty$ and find…
The purpose of this work is to provide a rigorous mathematical analysis of the expected super-resolution phenomenon in the time-reversal imaging of electromagnetic (EM) radiating sources embedded in a high contrast medium. It is known that…
We develop a versatile and analytically solvable potential which fairly reproduces the combined potential of an $\alpha+$nucleus system resulting from both the attractive nuclear and repulsive electrostatic potentials. The potential is…