相关论文: Finding the best basis states for the variation af…

An adaptive interpolation scheme is proposed to accurately calculate the wideband responses in electromagnetic simulations. In the proposed scheme, the sampling points are first carefully divided into several groups based on their responses…

Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…

Partial-wave analysis is one step in a process connecting experimental measurements to the N* states we are studying. Progress has been made in the area of `model-independent' analysis. However, more model-dependent approaches are needed to…

Orthonormal bases serve as a powerful mathematical tool in theoretical and experimental optics. However, producing arbitrary optical fields in real-world experiments is limited by the hardware, which in many cases involves a phase-only…

In the study of open quantum systems, the polaron transformation has recently attracted a renewed interest as it offers the possibility to explore the strong system-bath coupling regime. Despite this interest, a clear and unambiguous…

In recent years, half precision floating-point arithmetic has gained wide support in hardware and software stack thanks to the advance of artificial intelligence and machine learning applications. Operating at half precision can…

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…

Arbitrary varying channels (AVC) are used to model communication settings in which a channel state may vary arbitrarily over time. Their primary objective is to circumvent statistical assumptions on channel variation. Traditional studies on…

Constrained convex optimization problems arise naturally in many real-world applications. One strategy to solve them in an approximate way is to translate them into a sequence of convex feasibility problems via the recently developed level…

This paper combines two ingredients in order to get a rather surprising result on one of the most studied, elegant and powerful tools for solving convex feasibility problems, the method of alternating projections (MAP). Going back to names…

Until now the analysis of long wave runup on a plane beach has been focused on finding its maximum value, failing to capture the existence of resonant regimes. One-dimensional numerical simulations in the framework of the Nonlinear Shallow…

We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…

Estimating the overlap between an approximate wavefunction and a target eigenstate of the system Hamiltonian is essential for the efficiency of quantum phase estimation. In this work, we derive upper and lower bounds on this overlap using…

The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of…

The Particle Number Projected Generator Coordinate Method is formulated for the pairing Hamiltonian in a detailed way in the projection after variation and the variation after projection methods. The dependence of the wave functions on the…

We have recently developed an efficient method of performing the full quantum number projection from the most general mean-field (HFB type) wave functions including the angular momentum, parity as well as the proton and neutron particle…

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…

The projector augmented wave (PAW) method of Bl\"ochl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-functions. We show that the resulting Orthogonal PAW (OPAW),…

Adaptive optimal control using value iteration (VI) initiated from a stabilizing policy is theoretically analyzed in various aspects including the continuity of the result, the stability of the system operated using any single/constant…