Related papers: The Tian Pseudo-Atom Method
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
In this paper we propose and analyze a second order accurate (in time) numerical scheme for the square phase field crystal (SPFC) equation, a gradient flow modeling crystal dynamics at the atomic scale in space but on diffusive scales in…
A partially identified model, where the parameters can not be uniquely identified, often arises during statistical analysis. While researchers frequently use Bayesian inference to analyze the models, when Bayesian inference with an…
The quasiparticle finite amplitude method (QFAM) is extended to describe charge-exchange transitions based on the relativistic Hartree-Bogoliubov model, adopting the point-coupling energy density functional DD-PC1 and a finite-range…
We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…
In this paper, as opposed to the random phase masks, the structured illuminations with a pixel-dependent deterministic phase shift are considered to derandomize the model setup. The RAAR algorithm is modified to adapt to two or more…
TITAN (TRIUMF's Ion Traps for Atomic and Nuclear science) is an online facility designed to carry out high-precision mass measurements on singly and highly charged radioactive ions. The TITAN Penning trap has been built and optimized in…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
We propose a stable and fast reconstruction technique for parallel-beam (PB) tomographic X-ray imaging, relying on the discrete pseudo-polar (PP) Radon transform. Our main contribution is a resampling method, based on modern sampling…
We present a new method, called Analysis-of-marginal-Tail-Means (ATM), for effective robust optimization of discrete black-box problems. ATM has important applications to many real-world engineering problems (e.g., manufacturing…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Optimization on the Stiefel manifold or with orthogonality constraints is an important problem in many signal processing and data analysis applications such as Sparse Principal Component Analysis (SPCA). Algorithms such as the Riemannian…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
We present two methods to achieve real-time inertial phase compensation in atom interferometers. Both methods, based on jumps of the position of the retroreflection mirror or frequencies of Raman lasers, demonstrate similar state-of-the-art…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation…
Space-time adaptive processing (STAP) is one of the most effective approaches to suppressing ground clutters in airborne radar systems. It basically takes two forms, i.e., full-dimension STAP (FD-STAP) and reduced-dimension STAP (RD-STAP).…