相关论文: The FHI-aims Code: All-electron, ab initio materia…

In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…

Quantum computing has been attracting tremendous efforts in recent years. One prominent application is to perform quantum simulations of electron correlations in large molecules and solid-state materials, where orbital degrees of freedom…

Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…

NOMAD CAMELS (short: CAMELS) is a configurable, open-source measurement software that records fully self-describing experimental data. It has its origins in the field of experimental physics where a wide variety of measurement instruments…

Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…

In this paper, a simple geometric structure is shown, which underlies the interaction Hamiltonian of quantum electrodynamics. Specifically, eight parts of the interaction Hamiltonian, corresponding to eight basic Feynman diagrams, are found…

We describe a quantum computer based on electrons supported by a helium film and localized laterally by small electrodes just under the helium surface. Each qubit is made of combinations of the ground and first excited state of an electron…

Electromagnetic induction (EMI) techniques are widely used in geophysical surveying. Their success is mainly due to their easy and fast data acquisition, but the effectiveness of data inversion is strongly influenced by the quality of…

MFEM is an open-source, lightweight, flexible and scalable C++ library for modular finite element methods that features arbitrary high-order finite element meshes and spaces, support for a wide variety of discretization approaches and…

In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…

The focused ion beam (FIB) is a powerful tool for the fabrication, modification and characterization of materials down to the nanoscale. Starting with the gallium FIB, which was originally intended for photomask repair in the semiconductor…

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…

Quantum optimal control includes the family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. Our Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based…

Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…

Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum information-assisted complete active space optimization (QICAS)…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

The past few years have witnessed the concrete and fast spreading of quantum technologies for practical computation and simulation. In particular, quantum computing platforms based on either trapped ions or superconducting qubits have…

Quantum computers are designed to outperform standard computers by running quantum algorithms. Areas in which quantum algorithms can be applied include cryptography, search and optimisation, simulation of quantum systems, and solving large…