Related papers: Efficient Parallel Linear Scaling Method to get th…

Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…

Parallel parameterized complexity theory studies how fixed-parameter tractable (fpt) problems can be solved in parallel. Previous theoretical work focused on parallel algorithms that are very fast in principle, but did not take into account…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

We present a hybrid OpenMP/Charm++ framework for solving the $\mathcal{O} (N)$ Self-Consistent-Field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ a measure of system…

Traditional solution approaches for problems in quantum mechanics scale as $\mathcal O(M^3)$, where $M$ is the number of electrons. Various methods have been proposed to address this issue and obtain linear scaling $\mathcal O(M)$. One…

Optical approaches have made great strides towards the goal of high-speed, energy-efficient computing necessary for modern deep learning and AI applications. Read-in and read-out of data, however, limit the overall performance of existing…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…

We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

Clustering multi-dimensional points is a fundamental task in many fields, and density-based clustering supports many applications as it can discover clusters of arbitrary shapes. This paper addresses the problem of Density-Peaks Clustering…

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most…

The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…

The discretisation of boundary integral equations for the scalar Helmholtz equation leads to large dense linear systems. Efficient boundary element methods (BEM), such as the fast multipole method (FMM) and $\Hmat$ based methods, focus on…

Nonnegative matrix factorization (NMF) is a powerful technique for dimension reduction, extracting latent factors and learning part-based representation. For large datasets, NMF performance depends on some major issues: fast algorithms,…