A Bird`s-Eye View of Density-Functional Theory
... This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII’th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-funct ...
... This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII’th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-funct ...
Applications of Resolutions of the Coulomb Operator in Quantum
... blackbody radiation, gas discharge tube and cathode ray. Attempts to explain these experiments led to the discovery of a new concept of physics whereby energy levels are not continuous but discrete. During the 19th century and early 20th century, there were many renowned scientists including Boltzma ...
... blackbody radiation, gas discharge tube and cathode ray. Attempts to explain these experiments led to the discovery of a new concept of physics whereby energy levels are not continuous but discrete. During the 19th century and early 20th century, there were many renowned scientists including Boltzma ...
Dissociation of H in the energy region at the n state
... All 3s and 3d configurations are dominated by attractive Van der Waals interaction, although the 3d configurations contain a small quadrupole term as well. In contrast, the strongest contributions to the 3p potentials are dipole interaction terms. The interaction is repulsive for the 3ps, excluding ...
... All 3s and 3d configurations are dominated by attractive Van der Waals interaction, although the 3d configurations contain a small quadrupole term as well. In contrast, the strongest contributions to the 3p potentials are dipole interaction terms. The interaction is repulsive for the 3ps, excluding ...
Sum rule of the correlation function
... correlations in the neutron-proton (n-p) system, where there are both the two-particle scattering states and a bound state, i.e., a deuteron. We prove that in spite of the attractive interaction, the n-p correlation can be negative because of the deuteron formation. Although some qualitative feature ...
... correlations in the neutron-proton (n-p) system, where there are both the two-particle scattering states and a bound state, i.e., a deuteron. We prove that in spite of the attractive interaction, the n-p correlation can be negative because of the deuteron formation. Although some qualitative feature ...
Calculation of Dispersion Energies - Psi-k
... fragments to the calculation of the (imaginary) frequency-dependent dipolar polarizability A of each fragment. This is a surprisingly demanding task. It can be done accurately with high-level quantum chemical approaches, but even relatively sophisticated treatments like RPA or ALDA obtain accuracies ...
... fragments to the calculation of the (imaginary) frequency-dependent dipolar polarizability A of each fragment. This is a surprisingly demanding task. It can be done accurately with high-level quantum chemical approaches, but even relatively sophisticated treatments like RPA or ALDA obtain accuracies ...
Relativistic Effects in Atomic Spectra
... When quantum mechanics was emerging, new phenomena and paradoxes have occurred and one-particle systems needed to be discussed anew. Today, in quantum field theory or string theory representing modern physics, we are not even sure about the vacuum. In this thesis we investigate relativistic effects ...
... When quantum mechanics was emerging, new phenomena and paradoxes have occurred and one-particle systems needed to be discussed anew. Today, in quantum field theory or string theory representing modern physics, we are not even sure about the vacuum. In this thesis we investigate relativistic effects ...
3.3 The time-dependent Schrödinger equation
... We know that if the potential V is constant in time each of the energy eigenstates n r with eigenenergy En is separately a solution of the time-dependent Schrödinger equation provided we remember to multiply by the right complex exponential factor ...
... We know that if the potential V is constant in time each of the energy eigenstates n r with eigenenergy En is separately a solution of the time-dependent Schrödinger equation provided we remember to multiply by the right complex exponential factor ...
Theoretical Studies on Kinetics of Molecular Excited States Feng
... non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems. One- or multi- dimensional potential energy surfaces (PESs) not only provide qualitative mechanistic explanation for excited state decay, but also make it possible to perform kinetic simula ...
... non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems. One- or multi- dimensional potential energy surfaces (PESs) not only provide qualitative mechanistic explanation for excited state decay, but also make it possible to perform kinetic simula ...
