相关论文: A novel multigrid method for electronic structure …

A general real-space multigrid algorithm MIKA (Multigrid Instead of the K-spAce) for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most…

We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…

We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…

We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…

We combine the multigrid (MG) method with state-of-the-art concepts from the variational formulation of the numerical renormalization group. The resulting MG renormalization (MGR) method is a natural generalization of the MG method for…

The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…

An algorithm for generating optimal nonuniform grids for solving the two-body Schr\"odinger equation is developed and implemented. The shape of the grid is optimized to accurately reproduce the low-energy part of the spectrum of the…

We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…

A new algebraic multigrid method (AMG) is presented for solving the linear systems associated with the eddy current approximation to the Maxwell equations. This AMG method extends an idea proposed by Reitzinger and Schoberl. The main…

Quantum linear system algorithms (QLSAs) can provide exponential speedups for the solution of linear systems, but the growth of the condition number for finite element problems can eliminate the exponential speedup. QLSAs are also incapable…

We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…

Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…

In this paper two types of multgrid methods, i.e., the Rayleigh quotient iteration and the inverse iteration with fixed shift, are developed for solving the Maxwell eigenvalue problem with discontinuous relative magnetic permeability and…

We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…

Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the underlying Hilbert space. This projection transforms the…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from…

This paper is to give an overview of AMG methods for solving large scale systems of equations such as those from the discretization of partial differential equations. AMG is often understood as the acronym of "Algebraic Multi-Grid", but it…