Related papers: Reproducibility of high-throughput density-functio…
For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…
Reproducibility has been consistently identified as an important component of scientific research. Although there is a general consensus on the importance of reproducibility along with the other commonly used 'R' terminology (i.e.,…
Exact simulations of quantum circuits (QCs) are currently limited to $\sim$50 qubits because the memory and computational cost required to store the QC wave function scale exponentially with qubit number. Therefore, developing efficient…
In large distributed systems, failures are a daily event occurring frequently, especially with growing numbers of computation tasks and locations on which they are deployed. The advantage of representing an application with a workflow is…
Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…
Modern machine learning systems represent their computations as dataflow graphs. The increasingly complex neural network architectures crave for more powerful yet efficient programming abstractions. In this paper we propose an efficient…
The FFT of three-dimensional (3D) input data is an important computational kernel of numerical simulations and is widely used in High Performance Computing (HPC) codes running on a large number of processors. Performance of many scientific…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…
The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…
We present our novel evolutionary algorithm for generating Special Quasirandom Structures (SQS) designed to optimize the computational efficiency of Density Functional Theory (DFT) computations. Operating on the premise that symmetry…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
As reinforcement learning (RL) achieves more success in solving complex tasks, more care is needed to ensure that RL research is reproducible and that algorithms herein can be compared easily and fairly with minimal bias. RL results are,…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
Multi-dimensional discrete Fourier transforms (DFT) are typically decomposed into multiple 1D transforms. Hence, parallel implementations of any multi-dimensional DFT focus on parallelizing within or across the 1D DFT. Existing DFT packages…
Here several perfect simulation algorithms are brought under a single framework, and shown to derive from the same probabilistic result, called here the Fundamental Theorem of Perfect Simulation (FTPS). An exact simulation algorithm has…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…