Related papers: Bohr's correspondence principle for atomic transpo…
In this paper we suggest a simple mathematical procedure to derive the classical probability density of quantum systems via Bohr's correspondence principle. Using Fourier expansions for the classical and quantum distributions, we assume…
The famous Nils Bohr's quantum-classical correspondence principle states that the classical mechanics is a limiting case of the more general quantum mechanics. This implies that ``under certain conditions" quantum laws of motion become…
Based on the Bohr's correspondence principle it is shown that relativistic mechanics and quantum mechanics may be considered as generalizations of classical mechanics. A comparative description of relativistic and classical mechanics is…
To investigate the effect of quantum coherence on electronic energy transfer, which is the subject of current interest in photosynthesis, we solve the problem of transport for the simplest model of an aggregate of monomers interacting…
The question of Bohr correspondence in quantum field theory is considered from a dynamical point of view. It is shown that the classical description of particle interactions is inapplicable even in the limit of large particles' masses…
Quantum Field Theory (QFT) makes predictions by combining two sets of assumptions: (1) quantum dynamics, such as a Schrodinger or Liouville equation; (2) quantum measurement, such as stochastic collapse to an eigenfunction of a measurement…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Quantum-classical correspondence in chaotic systems is a long-standing problem. We describe a method to quantify Bohr's correspondence principle and calculate the size of quantum numbers for which we can expect to observe quantum-classical…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
Transport and the approach to equilibrium in interacting classical and quantum systems is a challenging problem of both theoretical and experimental interest. One useful organizing principle characterizing equilibration is the dissipative…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
We propose and simulate a protocol to evolve a quantum particle forward in time such that its trajectory closely matches that of the particle's Newtonian counterpart. Using short bursts of Schr\"odinger time-evolution interleaved with…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We ask the question how the (weak) equivalence principle established in classical gravitational physics should be reformulated and interpreted for massive quantum objects that may also have internal degrees of freedom (dof). This inquiry is…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
We propose a unified diffusion-mobility relation which quantifies both quantum and classical levels of understanding on electron dynamics in ordered and disordered materials. This attempt overcomes the inability of classical Einstein…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…