Related papers: The Tian Pseudo-Atom Method
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient…
This article provides a novel approach to assess the importance of specific treatment phases within a treatment regimen through tipping point analyses (TPA) of a time-to-event endpoint using rank-preserving-structural-failure-time (RPSFT)…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Phase estimation is a quantum algorithm for measuring the eigenvalues of a Hamiltonian. We propose and rigorously analyse a randomized phase estimation algorithm with two distinctive features. First, our algorithm has complexity independent…
A new method is developed for three-dimensional (3D) reconstruction of multi-material objects using propagation-based X-ray phase-contrast tomography (PB-CT) with phase retrieval via the contrast transfer function (CTF) formalism. The…
The finite-amplitude method (FAM) is one of the most promising methods for optimizing the computational performance of the random-phase approximation (RPA) calculations in deformed nuclei. In this report, we will mainly focus on our recent…
We propose a new matrix factor model, named RaDFaM, which is strictly derived based on the general rank decomposition and assumes a structure of a high-dimensional vector factor model for each basis vector. RaDFaM contributes a novel class…
We study the computation of the rate-distortion-perception function (RDPF) for discrete memoryless sources subject to a single-letter average distortion constraint and a perception constraint belonging to the family of $f$-divergences. In…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
We present an efficient numerical technique to evaluate the matrix of the (quasiparticle)-random-phase approximation, using the finite amplitude method (FAM). The method is tested in calculation of monopole excitations in 120Sn, compared…
The phase-integral method (PIM) is an asymptotic method of the geometrical optics or semi-classical type for solving approximately, but in many cases very accurately, a wide class of differential equations in physics. Unlike the related…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
The geometric phase analysis (GPA) algorithm is known as a robust and straightforward technique that can be used to measure lattice strains in high resolution transmission electron microscope (TEM) images. It is also attractive for analysis…
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary…
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…
In order to improve the ability of cognitive radar (CR) to adapt to the environment, the required ambiguity function (AF) can be synthesized by designing the waveform. The key to this problem is how to minimize the interference power.…