Related papers: Improving the Efficiency of FP-LAPW Calculations
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise…
Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
Extended full-waveform inversion (FWI) has shown promising results for accurate estimation of subsurface parameters when the initial models are not sufficiently accurate. Frequency-domain applications have shown that the augmented…
With the recent success of representation learning methods, which includes deep learning as a special case, there has been considerable interest in developing representation learning techniques that can incorporate known physical…
This paper describes REAP, a software-hardware approach that enables high performance sparse linear algebra computations on a cooperative CPU-FPGA platform. REAP carefully separates the task of organizing the matrix elements from the…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
We demonstrate an enhancement of the plane wave expansion method treating two-dimensional photonic crystals by applying Fourier factorization with generally elliptic polarization bases. By studying three examples of periodically arranged…
While FPGAs have been used extensively as hardware accelerators in industrial computation, no theoretical model of computation has been devised for the study of FPGA-based accelerators. In this paper, we present a theoretical model of…
Counterpropagating Alfv\'en waves are ubiquitously observed in many astrophysical environments, such as a star surface and a planetary foreshock. We discuss an efficient particle acceleration mechanism in two counterpropagating circularly…
Recent researches on robotics have shown significant improvement, spanning from algorithms, mechanics to hardware architectures. Robotics, including manipulators, legged robots, drones, and autonomous vehicles, are now widely applied in…
High accuracy calculations of atomic properties require using long basis sets. In particular, it is necessary to include large number of partial waves and estimate truncation corrections. The convergence in partial waves is known to be…
Factor-revealing linear programs (LPs) and policy-revealing LPs arise in various contexts of algorithm design and analysis. They are commonly used techniques for analyzing the performance of approximation and online algorithms, especially…
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of…
The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials with remarkable properties and understanding how structural…
In this article, we deal with the efficient computation of the Wright function in the cases of interest for the expression of solutions of some fractional differential equations. The proposed algorithm is based on the inversion of the…
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…