相关论文: Curvilinear coordinates for full-core atoms

We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…

Standard approaches to quantum computing require significant overhead to correct for errors. The hardware size for conventional quantum processors in solids often increases linearly with the number of physical qubits, such as for transmon…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…

A novel approach is proposed, where energy filtered electrons, carrying both chemical identity and electrical information, serve as fine and flexible electrodes in direct electrical measurements. The method, termed 'chemically resolved…

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…

Nonpolar atoms or molecules with low particle mass and weak inter-particle interactions can form quantum liquids and solids (QLS) at low temperatures. Excess electrons naturally bind to the surfaces of QLS in a vacuum, exhibiting unique…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

For $G$-monogenic mappings taking values in the algebra of complex quaternion we prove a curvilinear analogue of the Cauchy integral theorem in the case where a curve of integration lies on the boundary of a domain.

Following the B. Hiley belief that unresolved problems of conventional quantum mechanics could be the result of a wrong mathematical structure, an alternative basic structure is suggested. Critical part of the structure is modification of…

Nonlocal Hamiltonians are used widely in first-principles quantum calculations; the nonlocality stems from eliminating undesired degrees of freedom, e.g. core electrons. To date, attempts to couple nonlocal systems to external…

In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…

Deep learning has deeply changed the paradigms of many research fields. At the heart of chemical and physical sciences is the accurate ab initio calculation of many-body wavefunction, which has become one of the most notable examples to…

Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…

In the framework of the study of helium-like atomic systems possessing the collinear configuration, we propose a simple method for computing compact but very accurate wave functions describing the relevant $S$ state. It is worth noting that…

A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…

In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…

The Classical Coordinate System is geometrical by nature with time being an external variable. Constructing a classical coordinate system employs a point-like signal with infinite speed. In Special Relativity Theory the speed is limited but…

Linear optical circuits can be used to manipulate the quantum states of photons as they pass through components including beam splitters and phase shifters. Those photonic states possess a particularly high level of expressiveness, as they…

Confined geometries such as semiconductor quantum dots are promising candidates for fabricating quantum computing devices. When several quantum dots are in proximity, spatial correlation between electrons in the system becomes significant.…