相关论文: Density-potential inversion from Moreau-Yosida reg…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The iterative Boltzmann inversion is an iterative scheme to determine an effective pair potential for an ensemble of identical particles in thermal equilibrium from the corresponding radial distribution function. Although the method is…
We propose and study a regularization method for recovering an approximate electrical conductivity solely from the magnitude of one interior current density field. Without some minimal knowledge of the boundary voltage potential, the…
The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the…
We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are…
We present a general linear algorithm for measuring the surface mass density 1-\kappa from the observable reduced shear g=\gamma/(1-\kappa) in the strong lensing regime. We show that in general, the observed polarization field can be…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We consider an optimal shape design problem for the plate equation, where the variable thickness of the plate is the design function. This problem can be formulated as a control in the coefficient PDE-constrained optimal control problem…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
The accuracy of finite element solutions is closely tied to the mesh quality. In particular, geometrically nonlinear problems involving large and strongly localized deformations often result in prohibitively large element distortions. In…
The renormalization group method is employed to study the effective potential in curved spacetime with torsion. The renormalization-group improved effective potential corresponding to a massless gauge theory in such a spacetime is found and…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
Bosonic end perturbative calculations for quantum mechanical anyon systems require a regularization. I regularize by adding a specific $\delta$-function potential to the Hamiltonian. The reliability of this regularization procedure is…
In this paper, we derived Lorentz covariant quantum Liouville equation for the density operator which describes the relativistic quantum information processing from Tomonaga-Schwinger equation and an exact formal solution for the…
A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron…