Related papers: A novel multigrid method for electronic structure …
Iterative methods are widely used for solving partial differential equations (PDEs). However, the difficulty in eliminating global low-frequency errors significantly limits their convergence speed. In recent years, neural networks have…
In recent publications, the author and his coworkers have shown robust approximation error estimates for B-splines of maximum smoothness and have proposed multigrid methods based on them. These methods allow to solve the linear system…
Quantum nanostructures offer crucial applications in electronics, photonics, materials, drugs, etc. For accurate design and analysis of nanostructures and materials, simulations of the Schrodinger or Schrodinger-like equation are always…
We develop a new meshfree geometric multilevel (MGM) method for solving linear systems that arise from discretizing elliptic PDEs on surfaces represented by point clouds. The method uses a Poisson disk sampling-type technique for coarsening…
In the realm of statistical physics, the number of states in which a system can be realized with a given energy is a key concept that bridges the microscopic and macroscopic descriptions of physical systems. For quantum systems, many…
In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr\"odinger equation, direct computation of the 2-electron reduced density matrix (2-RDM) is impractical and one falls back to a 2-RDM based…
This paper presents Space-Time MultiGrid (STMG) methods which are suitable for performing topology optimisation of transient heat conduction problems. The proposed methods use a pointwise smoother and uniform Cartesian space-time meshes.…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
In this manuscript, we present a collective multigrid algorithm to solve efficiently the large saddle-point systems of equations that typically arise in PDE-constrained optimization under uncertainty, and develop a novel convergence…
In [Dai et al, Multi. Model. Simul., 2020], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu, et al,…
We introduce a near-linear complexity (geometric and meshless/algebraic) multigrid/multiresolution method for PDEs with rough ($L^\infty$) coefficients with rigorous a-priori accuracy and performance estimates. The method is discovered…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
In this work, we propose a robust and easily implemented algebraic multigrid method as a stand-alone solver or a preconditioner in Krylov subspace methods for solving either symmetric and positive definite or saddle point linear systems of…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
Restricted Boltzmann machines (RBMs) have demonstrated considerable success as variational quantum states; however, their representational power remains incompletely understood. In this work, we present an analytical proof that RBMs can…
Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds, decades of research have been dedicated to this problem,…
In this paper we study quantum simulation algorithms on the elastic wave equations using the Schr\"odingerisation method. The Schr\"odingerisation method transforms any linear PDEs into a system of Schr\"odinger-type PDEs -with unitary…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
Quantum computation consists of a quantum state corresponding to a solution, and measurements with some observables. To obtain a solution with an accuracy $\epsilon$, measurements $O(n/\epsilon^2)$ are required, where $n$ is the size of a…