Related papers: Complex potential energy surfaces: gradients with …
Efficient coverage of unknown environments requires robots to adapt their paths in real time based on on-board sensor data. In this paper, we introduce CAP, a connectivity-aware hierarchical coverage path planning algorithm for efficient…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
Quantum phase estimation (QPE) is an underlying technology for extracting the excitation spectra of many-electron systems, yet its practical use on current hardware is hindered by low grid resolution and environmental noises. Here we…
It is proposed that nuclear (or electron) spins in a trapped molecule would be well isolated from the environment and the state of each spin can be measured by means of mechanical detection of magnetic resonance. Therefore molecular traps…
A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a…
With the growing demand for interpretable deep learning models, this paper introduces Integrative CAM, an advanced Class Activation Mapping (CAM) technique aimed at providing a holistic view of feature importance across Convolutional Neural…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…
Sensing is an integral part of 6G and beyond systems, providing exceptional environmental perception along with communication. Radio frequency (RF)-based sensing often relies on simplified geometric assumptions (e.g., point scatterers or…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We introduce a comprehensive framework for the detection and demodulation of covert electromagnetic signals using solid-state spin sensors. Our approach, named RAPID, is a two-stage hybrid strategy that leverages nitrogen-vacancy (NV)…
The complex scaling method (CSM) is a useful similarity transformation of the Schr\"odinger equation, in which bound-state spectra are not changed but continuum spectra are separated into resonant and non-resonant continuum ones. Because…
We present a conjugate-gradient method for the ground-state optimization of projected entangled-pair states (PEPS) in the thermodynamic limit, as a direct implementation of the variational principle within the PEPS manifold. Our…
Helium atom scattering (HAS) is a well established technique for examining the surface structure and dynamics of materials at atomic sized resolution. The HAS technique Helium spin-echo spectroscopy opens up the possibility of compressing…
Quantum sensing exploits quantum phenomena to enhance the detection and estimation of classical parameters of physical systems and biological entities, particularly so as to overcome the inefficiencies of its classical counterparts. A…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
To study the fundamental physics of complex multiphase flow systems using advanced measurement techniques, especially the electrical capacitance tomography (ECT) approach, this article carries out an initial literature review of the ECT…
We report on the observation and numerical calculation of ionization spectra of highly Stark-shifted Rydberg states of rubidium beyond the classical ionization threshold. In the numerical calculations, a complex absorbing potential (CAP)…