相关论文: Analytical Potential Energy Function for the Groun…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
We compute the ground-state energies of a heavy-light K-Lambda like system as a function of the relative distance r of the hadrons. The heavy quarks, one in each hadron, are treated as static. Then, the energies give rise to an adiabatic…
The variational Monte Carlo method is applied to investigate the ground state energy of the lithium atom and its ions up to Z=10 in the presence of an external magnetic field regime with {\gamma}=0 ~ 100 a.u. Our calculations are based on…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
State-of-the-art ab initio techniques have been applied to compute the potential energy surface for the lithium atom interacting with the lithium hydride molecule in the Born-Oppenheimer approximation. The interaction potential was obtained…
The oscillator representation method is presented and used to calculate the energy spectra for a superposition of Coulomb and power-law potentials and for Coulomb and Yukawa potentials. The method provides an efficient way to obtain…
Ground state energies and on-site density-density correlations are calculated for the 1-D Hubbard model using a linear combination of the Hubbard projection operators. The mean-field coefficients in the resulting linearized Equations of…
State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\Sigma_u^+, c^3\Pi_u, and a^3\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic…
Basics of the Born-Oppenheimer (B-O) approximation are reviewed. Assuming the domain of applicability of B-O approximation is limited to 4 significant digits (s.d.) in energy spectrum, where mass, relativistic and QED corrections do NOT…
We develop a procedure to analytically calculate higher-order contributions to the high-temperature real-time static potential in QCD. It is based on the introduction of a semi-hard external scale, which lies between the hard scale (the…
Excited state normal modes analysis is systematically applied to investigate and compare relaxation and internal conversion dynamics of a free-base porphyrin with a novel functional porphyrin derivative. We discuss strenghts and limitation…
A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
The X$^{1}\Sigma ^{+}$ state of NaRb was studied by Fourier transform spectroscopy. An accurate potential energy curve was derived from more than 8800 transitions in isotopomers $^{23}$Na$^{85}$Rb and $^{23}$Na$^{87}$Rb. This potential…
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interactions. Although soft-core modeling is the most common approach,…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
We study the ground state properties of a quasi one dimensional electron gas, interacting via an effective potential with a harmonic transversal confinement and long range Coulomb tail. The exact correlation energy has been calculated for a…
While lattice QCD allows for reliable results at small momentum transfers (large quark separations), perturbative QCD is restricted to large momentum transfers (small quark separations). The latter is determined up to a reference momentum…
We calculate the isotope independent Li$^+$-Li potential energy curves for the electronic ground and first excited states. Scattering phase shifts and total scattering cross section for the $^7$Li$^+$-$^7$Li collision are calculated with…