相关论文: Natural optical activity from density-functional p…
We present a new first-principle theory for the calculation of the macroscopic second-order susceptibility chi^(2), based on the Time-Dependent Density-Functional Theory approach. Our method allows to include straightforwardly the many-body…
An optical flow variational model is proposed for a sequence of images defined on a domain in $\mathbb{R}^2$. We introduce a regularization term given by the $L^1$ norm of a fractional differential operator. To solve the minimization…
We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with…
Homogeneous nuclear matter is investigated using the \textit{ab initio} Self-consistent Green's function (SCGF) approach with nuclear interactions based on chiral effective field theory. The employed method, which combines the…
We show that the stacks of two-dimensional semiconductor crystals with the chiral packing exhibit optical activity and circular dichroism. We develop a microscopic theory of these phenomena in the spectral range of exciton transitions which…
We put forward a theory on the optical force exerted upon a dipolar particle by a stationary and ergodic partially coherent light field. We show through a rigorous analysis that the ensemble averaged electromagnetic force is given in terms…
Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be…
The natural orbitals and natural occupation numbers of various N = Z, sp and sd shell nuclei are calculated by applying a correlated one-body density matrix. The correlated density matrix has been evaluated by considering central…
We show that the mechanical effect of light on the orientational ordering of the crystalline axis of a mesophase can be used to control the dynamics of the optical response of liquid crystal infiltrated photonic structures. The…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
By combining effective field theory with the standard nuclear physics approach (SNPA) we obtain a high-precision estimate of the $S$ factor for the solar $hep$ process. The accurate wave functions available in SNPA are used to evaluate the…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We develop a self-consistent first-principle method based on the density functional theory. Physical quantities, such as the density of states, Fermi energy and electron density are obtained using a time-dependent random state method…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…