Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional حسب Ryan Stocks (16867476)

"…We show that batched formation of the XC matrix from the density matrix yields the best performance for large (>O(103) basis functions), sparse systems such as glycine chains and water clusters. …"

The structure of genetic algorithm (GA). حسب Ali Akbar Moosavi (17769033)

"…Then, radial basis functions (RBFNNs), multilayer perceptron (MLPNNs), hybrid genetic algorithm (GA-NNs), and particle swarm optimization (PSO-NNs) neural networks were utilized to develop PTFs and compared their accuracy with the traditional regression model (MLR) using statistical indices. …"

The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting حسب Frank Neese (736441)

الموضوعات:

Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions حسب Klára Petrov (19251734)

الموضوعات:

Performance profiles of these algorithms on the basis of the number of function evaluations. حسب Xianfeng Ding (535904)

"…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…"

The schematic view of the Radial Basis Function (RBF) algorithm. حسب Mohsen Yoosefzadeh-Najafabadi (6917399)

"…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…"

Low-Order Scaling <i>G</i>₀<i>W</i>₀ by Pair Atomic Density Fitting حسب Arno Förster (8356044)

الموضوعات:

Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Se... حسب Joonho Lee (1351974)

الموضوعات:

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals حسب Arno Förster (8356044)

الموضوعات:

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program حسب Madushanka Manathunga (1494862)

الموضوعات:

Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbat... حسب Joonho Lee (1351974)

الموضوعات:

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge حسب Jorge C. Garcia-Alvarez (11934119)

الموضوعات:

Data_Sheet_1_Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS.PDF حسب Zhaolong Luo (9692087)

الموضوعات:

The probability density function for cost function g(X). حسب Matheus Sant’Ana Lima (9937809)

Probability density functions (PDFs) of the simulated surveillance noise. حسب Sandor Beregi (22177739)

The proposed feature extraction algorithm. حسب Ali Ahmed (2567584)

الموضوعات:

Schematic illustration of intensity functions and inter-event time densities. حسب Gerrit Großmann (9585147)

Mean and covariance estimation of functional data streams حسب Mingxue Quan (13282368)

الموضوعات:

Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index حسب Martí Gimferrer (5116706)

الموضوعات:

Performance of the smooth-index algorithm for matrices with different densities. حسب Alexander Borst (32619)

"…<p><b>A</b> Example matrices for N = 50 neurons, given a density of 50% in the lower triangle<b>. B</b> Performance of the algorithm as a function of the number of neurons. …"