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We present recent progress towards the implementation of a scalable quantum processor based on fully-depleted silicon-on-insulator (FDSOI) technology. In particular, we discuss an approach where the elementary bits of quantum information -…
Data privacy is a significant concern when using numerical simulations for sensitive information such as medical, financial, or engineering data -- especially in untrusted environments like public cloud infrastructures. Fully homomorphic…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
Matrix elements of spherical tensor operators are fundamental to the analysis of lanthanide spectra in both amorphous and crystalline host materials. In the intermediate coupling scheme, the eigenvectors of the Hamiltonian define the…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
Simulating electronic structure on a quantum computer requires encoding of fermionic systems onto qubits. Common encoding methods transform a fermionic system of $N$ spin-orbitals into an $N$-qubit system, but many of the fermionic…
Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are…
It is shown that a prechosen set of occupied/virtual valence/core atomic/fragmental orbitals can be transformed to an equivalent set of localized occupied/virtual pre-molecular orbitals (pre-LMO), which can then be taken as probes to select…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…
A doped semiconductor double-quantum-dot molecule is proposed as a qubit realization. The quantum information is encoded in the electron spin, thus benefiting from the long relevant decoherence times; the enhanced flexibility of the…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
A new class of hybrid systems that couple optical, electrical and mechanical degrees of freedom in nanoscale devices is under development in laboratories worldwide. These nano-opto-electro-mechanical systems (NOEMS) offer unprecedented…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Carbon implantation at the nanoscale is highly desired for the engineering of defect-based qubits in a variety of materials, including silicon, diamond, SiC and hBN. However, the lack of focused carbon ion beams does not allow for the full…
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed. Currently the most…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…