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All our former experience with application of quantum theory seems to say that what is predicted by quantum formalism must occur in the laboratory. But the essence of quantum formalism---entanglement, recognized by Einst...

A density-functional formalism comparable to the Hohenberg-Kohn-Sham theory of the ground state is developed for arbitrary time-dependent systems. It is proven that the single-particle potential $v(\stackrel{\ensuremath{...

A new definition of order called topological order is proposed for two-dimensional systems in which no long-range order of the conventional type exists. The possibility of a phase transition characterized by a change in ...

A perturbation theory is developed for treating a system of $n$ electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for th...

An unsorted database contains N records, of which just one satisfies a particular property. The problem is to identify that one record. Any classical algorithm, deterministic or probabilistic, will clearly take O (N) ste...

Previous article Next article An Algorithm for Least-Squares Estimation of Nonlinear ParametersDonald W. MarquardtDonald W. Marquardthttps://doi.org/10.1137/0111030PDFPDF PLUSBibTexSections ToolsAdd to favoritesExport Ci...

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, i...

Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conver...

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report ...

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion ...

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that the...

A technique called optical coherence tomography (OCT) has been developed for noninvasive cross-sectional imaging in biological systems. OCT uses low-coherence interferometry to produce a two-dimensional image of optical ...

From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the groun...

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent ad...

We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential appr...

CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological inte...

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly param...

Topological insulators are new states of quantum matter which cannot be adiabatically connected to conventional insulators and semiconductors. They are characterized by a full insulating gap in the bulk and gapless edge ...

Materias / palabras clave: artificial intelligence and machine learning in systems, big data and analytics, quantum computing and emerging systems, distributed and cloud computing, cybersecurity and cryptography, blockchain and decentralized syste...

Materias / palabras clave: quantum systems, quantum machines, quantum information, quantum metamaterials; Science: Physics: Optics. Light; Science: Physics: Atomic physics. Constitution and properties of matter