Related papers: Very-Large-Scale GPU-Accelerated Nuclear Gradient …
The Nvidia GPU architecture has introduced new computing elements such as the \textit{tensor cores}, which are special processing units dedicated to perform fast matrix-multiply-accumulate (MMA) operations and accelerate \textit{Deep…
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale…
The recent trend of using Graphics Processing Units (GPU's) for high performance computations is driven by the high ratio of price performance for these units, complemented by their cost effectiveness. At first glance, computational fluid…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…
This work details a highly efficient implementation of the 3D scale-invariant feature transform (SIFT) algorithm, for the purpose of machine learning from large sets of volumetric medical image data. The primary operations of the 3D SIFT…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…
We formulate a microscopic theory to calculate cross section of the radiative neutron capture reaction on neutron-rich nuclei using the continuum random-phase approximation (cRPA) to the time-dependent density functional theory (TDDFT).…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
The gamma-index dose comparison tool has been widely used to compare dose distributions in cancer radiotherapy. The accurate calculation of gamma-index requires an exhaustive search of the closest Euclidean distance in the high-resolution…
Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones.…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…