Related papers: Cu/Ag EAM Potential Optimized for Heteroepitaxial …
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
The Fraunhofer diffraction of quantum particles from materials with sharp electron-density edges or symmetric bond structures is ubiquitous. In contrast, diffraction from atoms with characteristic asymptotically-diffused electron…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Affine Frequency Division Multiplexing (AFDM) is considered as a promising solution for next-generation wireless systems due to its satisfactory performance in high-mobility scenarios. By adjusting AFDM parameters to match the multi-path…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
With angle resolved photoemission experiments and \emph{ab-initio} electronic structure calculations, the pentacene monolayers on Ag(110) and Cu(110) are compared and contrasted allowing the molecular orientation and an unambiguous…
The phase diagram of adsorbate-induced row-type-alignments, such as missing-row reconstructions induced by adsorbate-atoms on the FCC(110) surface, is calculated by the Blume-Emmery-Griffiths (BEG) model. In the model, we introduce…
Processing-in-Memory (PIM) architectures offer promising solutions for efficiently handling AI applications in energy-constrained edge environments. While traditional PIM designs enhance performance and energy efficiency by reducing data…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
Electrospray tandem mass spectrometry (ESI-MS/MS) is commonly used in high throughput metabolomics. One of the key obstacles to the effective use of this technology is the difficulty in interpreting measured spectra to accurately and…
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the…
The physical layer foundations of cell-free massive MIMO (CF-mMIMO) have been well-established. As a next step, researchers are investigating practical and energy-efficient network implementations. This paper focuses on multiple sets of…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
The stacked intelligent metasurface (SIM) emerges as an innovative technology with the ability to directly manipulate electromagnetic (EM) wave signals, drawing parallels to the operational principles of artificial neural networks (ANN).…
The D-wave quantum annealer requires embedding with ferromagnetic (FM) chains connected by several qubits, because it cannot capture exact long-range coupling between qubits, and retains the specific architecture that depends on the…
We develop an Effective Field Theory (EFT) for a system with three distinguishable atomic species and present a variational calculation of the two and three-body binding energies in vacuum and in the presence of a single Fermi sea.…