相关论文: Molecular bonding with the RPAx: from weak dispers…
The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…
The Gaussian expansion method (GEM) is extensively applied to the calculations in the random-phase approximation (RPA). We adopt the mass-independent basis-set that has been tested in the mean-field calculations. By comparing the RPA…
This Ph.D. thesis derives the equations of the Faddeev Random Phase Approximation (FRPA) and applies the method to a set of small atoms and molecules. The occurence of RPA instabilities in the dissociation limit is addressed in molecules…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
We perform Random Phase Approximation (RPA) study of collective excitations in the bose-fermi mixed degenerate gas of Alkali-metal atoms at T=0. The calculation is done by diagonalization in a model space composed of particle-hole type…
Within the infinite series of ring (or bubble) diagram approximation for the electronic self-energy as appropriate for the long-range Coulomb interaction, we calculate the density-dependent T=0 Fermi liquid quasiparticle effective mass…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
In this paper we consider the Good - Walker approach for the diffractive excitation and updated the Miettinen -- Pumplin (MP) model for $pp/\bar{p}p$ collisions considering the recent LHC data for the total and elastic $pp$ cross sections.…
We show that, in the high-density limit, restricted M{\o}ller-Plesset (RMP) perturbation theory yields $E_{\text{RMP}}^{(2)} = \pi^{-2}(1-\ln 2) \ln r_s + O(r_s^0)$ for the correlation energy per electron in the uniform electron gas, where…
We investigate collisions of polar molecules in quasi-2D traps in the presence of an external electric field perpendicular to the collision plane. We use the quantum-defect model characterized by two dimensionless parameters: $y$ and $s$.…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
Collective nuclear excitations, like giant resonances, are sensitive to nuclear deformation, as evidenced by alterations in their excitation energies and transition strength distributions. A common theoretical framework to study these…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…