相关论文: A Real-Space Full Multigrid study of the fragmenta…

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 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, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…

Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…

We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…

The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…

Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…

Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale quantum (NISQ) algorithms for chemistry. We report a…

In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

We present a statistical fragmentation study of doubly charged alkali (Li, Na, K) and antimony clusters. The evaporation of one charged trimer is the most dominant decay channel (asymmetric fission) at low excitation energies. For small…

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…

We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…

The ground-state and low-energy excitations of quantum Hall systems are studied by the density matrix renormalization group (DMRG) method. From the ground-state pair correlation functions and low-energy excitions, the ground-state phase…

The Lip-field approach is a new way to regularize softening material models. It has already been tested in 1D quasistatic and 2D quasistatic: this paper extends it to 1D dynamics, on the challenging problem of dynamic fragmentation. The…