Related papers: On the performance of QTP functionals applied to s…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Derivation of two-time second-order correlation function by following approaches such as stochastic differential equation, coherent-state propagator, and quasi-statistical distribution function is presented. In the process, the time…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
III-V growth and surface conditions strongly influence the physical structure and resulting optical properties of self-assembled quantum dots (QDs). Beyond the design of a desired active optical wavelength, the polarization response of QDs…
The electric dipole and quadrupole polarizabilities of the $5s5p~^3\!P_1^o$ state and the $C_6$ and $C_8$ coefficients for the $^1\!S_0 +\, ^1\!S_0$ and $^1\!S_0 +\, ^3\!P_1^o$ dimers of strontium are calculated using a high-precision…
We present a Next-to-Leading order perturbative QCD analysis of world data on the spin dependent structure functions $g_1^p, g_1^n$, and $g_1^d$, including the new experimental information on the $Q^2$ dependence of $g_1^n$. Careful…
The study of long-range interactions is increasingly becoming essential due to its various applications in cold atomic physics. These interactions can be conveniently expressed in terms of dispersion coefficients. In the present work,…
A functional measure encompasses quantum corrections and is explored in the fluid/gravity correspondence. Corrections to response and transport coefficients in the second-order dissipative relativistic hydrodynamics are proposed, including…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
First-order electric dipole response functions are implemented for cavity quantum electrodynamics (QED) generalizations of Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) in order to assess the degree to which static…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
The vacuum polarization functions $\Pi(q^2)$ of charged and neutral gauge bosons which arise from top and bottom quark loops lead to important shifts in relations between electroweak parameters which can be measured with ever-increasing…
We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…
Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…
Hadron spin physics is now one of the most active fields of physics. Especially in the last ten years, great progress has been made both theoretically and experimentally that has considerably improved our knowledge of the spin structure of…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…