Related papers: Bohr's correspondence principle for atomic transpo…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
Typically one expects that when a heavy particle collides with a surface, the scattered angular distribution will follow classical mechanics. The heavy mass assures that the de Broglie wavelength of the incident particle in the direction of…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Employing the stochastic mean-field (SMF) approach, we develop a quantal diffusion description of the multi-nucleon transfer in heavy-ion collisions at finite impact parameters. The quantal transport coefficients are determined by the…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
In this paper we present a first-principles analysis of the nonequilibrium work distribution and the free energy difference of a quantum system interacting with a general environment (with arbitrary spectral density and for all…
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
Quantum Field Theory (QFT) makes predictions by combining assumptions about (1) quantum dynamics, typically a Schrodinger or Liouville equation; (2) quantum measurement, usually via a collapse formalism. Here I define a "classical density…
Atom density profile arising in the atomic beam after passing through the one or two microfabricated structures (MS) is considered. Two limiting cases the beam with large and small angular divergence are considered. An equivalence of the…
It is showed that, in general, classical and quantum dispersion relations are different due to the presence of the Bohm potential. There are exact particular solutions of the quantum (wave) theory which obey the classical dispersion…
Quantum mechanics and classical mechanics are two very different theories, but the correspondence principle states that quantum particles behave classically in the limit of high quantum number. In recent years much research has been done on…
Quantal diffusion mechanism of nucleon exchange is studied in the central collisions of several symmetric heavy-ion collisions in the framework of the Stochastic Mean-Field (SMF) approach. Since at bombarding energies below the fusion…
The semi-classical Bloch-Boltzmann theory is at the heart of our understanding of conduction in solids, ranging from metals to semi-conductors. Physical systems that are beyond the range of applicability of this theory are thus of…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
Bohr's complementarity principle is of fundamental historic and conceptual importance for Quantum Mechanics (QM), and states that, with a given experimental apparatus configuration, one can observe either the wave-like or the particle-like…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
This work presents a selective review of results concerning the mathematical interface between the classical and quantum aspects encountered in problems such as the nuclear mean-field dynamics or quantum Brownian motion. It is shown that…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…