Related papers: Improving the Efficiency of FP-LAPW Calculations
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally…
Linear optimal power flow (LOPF) algorithms use a linearization of the alternating current (AC) load flow equations to optimize generator dispatch in a network subject to the loading constraints of the network branches. Common algorithms…
This paper presents a novel operational matrix method to accelerate the training of fractional Physics-Informed Neural Networks (fPINNs). Our approach involves a non-uniform discretization of the fractional Caputo operator, facilitating…
The Gaussian approximation potential (GAP) is an accurate machine-learning interatomic potential that was recently extended to include the description of radiation effects. In this study, we seek to validate a faster version of GAP, known…
We review the techniques necessary for the calculation of virtual electroweak and soft photonic corrections at the one-loop level. In particular we describe renormalization, calculation of one-loop integrals and evaluation of one-loop…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
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…
This work proposes a mixed learning-based and optimization-based approach to the weighted-sum-rates beamforming problem in a multiple-input multiple-output (MIMO) wireless network. The conventional methods, i.e., the fractional programming…
Since numerical computing with MATLAB offers a wide variety of advantages, such as easier developing and debugging of computational codes rather than lower-level languages, the popularity of this tool is significantly increased in the past…
This paper shows that it is possible to improve the computational cost, the memory requirements and the accuracy of Quick Fourier Transform (QFT) algorithm for power-of-two FFT (Fast Fourier Transform) just introducing a slight modification…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
This paper presents novel methods to approximate the nonlinear AC optimal power flow (OPF) into tractable linear/quadratic programming (LP/QP) based OPF problems that can be used for power system planning and operation. We derive a linear…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
Mixed integer linear programming (MILP) has seen a sharp rise in use for engineering optimization applications in recent years. Even for initially non-linear problems, it is often the method of choice. Then, the non-linear functions have to…
We derive a linearized version of the monotonicity method for shape reconstruction using time harmonic elastic waves. The linearized method provides an efficient version of the method, drastically reducing computation time. Here we show…
SHAP (SHapley Additive exPlanations) has become a popular method to attribute the prediction of a machine learning model on an input to its features. One main challenge of SHAP is the computation time. An exact computation of Shapley values…
A new particle acceleration process in a developing Alfv\'{e}n turbulence in the course of successive parametric instabilities of a relativistic pair plasma is investigated by utilyzing one-dimensional electromagnetic full particle code.…
Our previously-developed calculational method (the partial wave cutoff method) is employed to evaluate explicitly scalar one-loop effective actions in a class of radially symmetric background gauge fields. Our method proves to be…
We describe efficient differentiation methods for computing Jacobians and gradients of a large class of matrix functions including the matrix logarithm $\log(A)$ and $p$-th roots $A^{\frac{1}{p}}$. We exploit contour integrals and conformal…
In this paper, we study the adaptive planewave discretization for a cluster of eigenvalues of second-order elliptic partial differential equations. We first design an a posteriori error estimator and prove both the upper and lower bounds.…