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The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
We propose a methodology to construct excited states with a fixed angular momentum, namely, "yrast excited states" of finite-size one-dimensional bosonic systems with periodic boundary conditions. The excitation energies such as the first…
In this paper, we generalize the improved quasi-particle model proposed in J. Cao et al., [ Phys. Lett. B {\bf711}, 65 (2012)] from finite temperature and zero chemical potential to the case of finite chemical potential and zero…
The meaningful correlations between the zero-sound modes and the stiffness of the nuclear equation of state (EOS) are uncovered in nuclear matter with the relativistic mean-field theory. It is demonstrated that the high-density zero-sound…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
We discuss several general aspects of the free energy of the standard model at high temperatures. In particular the Clausius-Clapeyron equation is shown to yield a relation between the latent heat and the jump in the order parameter. The…
We show how many-body ground state entanglement information may be extracted from sub-system energy measurements at zero temperature. Generically, the larger the measured energy fluctuations are, the larger the entanglement is. Examples are…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
We prove the general chemical potential theorem: the noninteracting one-electron orbital energies in DFT ground states and $\Delta$SCF excited states are corresponding chemical potentials of electron addition or removal, from an…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…
The kinetic energy is estimated for the ground-state of liquid $^3$He at equilibrium density. The obtained value for this quantity, $10.16\pm0.05$ K/atom at density $0.0163~\mbox{\AA}$, is in agreement with most of the experimental data…
The present contribution constitutes a brief account of information theoretical analysis in several representative model as well as real quantum mechanical systems. There has been an overwhelming interest to study such measures in various…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
We consider the analyzing power on a spin-0 nuclear target. This observable is related to the imaginary part of the two-photon-exchange (box) diagram. We consider the contributions of elastic and inelastic intermediate states. The former…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
An equation of state (EOS) for uniform asymmetric nuclear matter (ANM) is constructed at zero and finite temperatures by the variational method starting from the nuclear Hamiltonian that is composed of the Argonne v18 and Urbana IX…
In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…