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In a complete theory there is an element corresponding to each element of reality. A sufficient condition for the reality of a physical quantity is the possibility of predicting it with certainty, without disturbing the ...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDevelopment and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelMichael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Hea...

The probability of a configuration is given in classical theory by the Boltzmann formula $\mathrm{exp}[\ensuremath{-}\frac{V}{\mathrm{hT}}]$ where $V$ is the potential energy of this configuration. For high temperatures ...

An unknown quantum state \ensuremath{\Vert}\ensuremath{\varphi}〉 can be disassembled into, then later reconstructed from, purely classical information and purely nonclassical Einstein-Podolsky-Rosen (EPR) correlations....

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Materias / palabras clave: Graphene; Condensed matter physics; Quantum Hall effect; Physics; Electron; Landau quantization; Quantum point contact; Materials science; Quantum well; Quantum mechanics; Laser

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Materias / palabras clave: Physics; Subroutine; Particle physics; Parton; Quantum chromodynamics; Range (aeronautics); Representation (politics); Event (particle physics); Physics beyond the Standard Model; Statistical physics; Computer science; A...

We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results ...

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dyna...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. These states are possible due to the combination of spin...

This paper presents a simple model for such processes as spin diffusion or conduction in the "impurity band." These processes involve transport in a lattice which is in some sense random, and in them diffusion is expecte...

This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical...

Received 4 November 1964DOI:https://doi.org/10.1103/PhysicsPhysiqueFizika.1.195Copyright © 1964 Physics Publishing Co.

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application o...

We show that the large N limit of certain conformal field theories in various dimensions include in their Hilbert space a sector describing supergravity on the product of Anti-deSitter spacetimes, spheres and other compa...

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Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...

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 ...

At the time of its publication this classic text, co-written by the Nobel Laureate Max Born, represented the definitive account of the subject and in many ways it still does. The book begins with a general discussion of ...

Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect to all basis set parameters, i.e., orbital ...

Materias / palabras clave: Physics; String field theory; Non-critical string theory; Relationship between string theory and quantum field theory; Heterotic string theory; Supergravity; String (physics); String theory; String duality; Mathematical ...

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...