Related papers: Overlapping fragments method for electronic struct…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
Characterising large-scale quantum systems is central to fundamental physics and essential for applications of quantum technologies. While a full characterisation requires exponentially increasing resources, focusing on application-relevant…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…