Related papers: Force calculation and atomic-structure optimizatio…
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…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
Extended full-waveform inversion (FWI) has shown promising results for accurate estimation of subsurface parameters when the initial models are not sufficiently accurate. Frequency-domain applications have shown that the augmented…
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…
This work aims to jointly optimize the coding and node selection to minimize the processing time for distributed computing tasks over wireless edge networks. Since the joint optimization problem formulation is NP-hard and nonlinear, we…
We describe a new method, full waveform inversion by model extension (FWIME) that recovers accurate acoustic subsurface velocity models from seismic data, when conventional methods fail. We leverage the advantageous convergence properties…
Optimization with constraints is a typical problem in quantum physics and quantum information science that becomes especially challenging for high-dimensional systems and complex architectures like tensor networks. Here we use ideas of…
We present the relativistic calculation of the hyperfine structure in pionic and kaonic atoms. A perturbation method has been applied to the Klein-Gordon equation to take into account the relativistic corrections. The perturbation operator…
Power consumption of multi-user (MU) precoding is a major concern in all-digital massive MU multiple-input multiple-output (MIMO) base-stations with hundreds of antenna elements operating at millimeter-wave (mmWave) frequencies. We propose…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
We present a data-driven optimization framework that aims to address online adaptation of the flight path shape for an airborne wind energy system (AWE) that follows a repetitive path to generate power. Specifically, Bayesian optimization,…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
This paper presents a novel framework for Jacobian computation in motion optimization problems involving multi-link systems, where physical quantities are represented using higher-order time derivatives. In motion optimization of robots and…
The linearized Einstein field equations provide a low-energy wave equation for the propagation of gravitational fields which may originate from a high energy source. Motivated by loop quantum gravity, we propose the polymer quantization…
As power systems expand, solving the Unit Commitment Problem (UCP) becomes increasingly challenging due to the dimensional catastrophe, and traditional methods often struggle to balance computational efficiency and solution quality. To…
We propose a new class of space-time block codes based on finite-field rank-metric codes in combination with a rank-metric-preserving mapping to the set of Eisenstein integers. It is shown that these codes achieve maximum diversity order…
We calculate effective potentials in scalar field theories on the maximally supersymmetric pp-wave background in ten dimensions. For this purpose we have to work in the light-cone formulation, and hence we introduce two methods to compute…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
The development of a set of high-order accurate finite-volume formulations for evaluation of the pressure gradient force in layered ocean models is described. A pair of new schemes are presented, both based on an integration of the contact…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…