Related papers: Orbital-free effective embedding potential at nucl…
In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We point out a central defect…
Using the general structure of the vacuum polarization tensor $\Pi_{\mu\nu}(k_{0},\mathbf{k})$ in the infrared (IR) limit, $k_{0}\to 0$, the ring contribution to QED effective potential at finite temperature and non-zero magnetic field is…
I explore the form of the effective interaction in harmonic-oscillator-based effective theory (HOBET) in next-to-next-to-next-to-leading order (N3LO). As the included space in a HOBET (as in the shell model) is defined by the oscillator…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
I present numerical study of an elastic scattering by solving second order differential equations of Schroedinger Equation for some types of central potential (eg. square well, Yukawa, and Woods-Saxon) to find the wave function inside the…
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special circumstance that the Kohn-Sham (KS) highest-occupied…
We investigate the nonlocal structure of optical model potentials for nucleon-nucleus scattering based on microscopic approaches. To this purpose, \emph{in-medium} folding optical potentials are calculated in momentum space and their…
Using an approach based on many body perturbation theory, the correlation energy $\cEco$ is expressed as an explicit functional of $\rho_1$, $v$, and $v_s$, where $\rho_1$ is the one-particle density matrix from the noninteracting, or…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
We consider two-dimensional (2D) "artificial atoms" confined by an axially symmetric potential $V(\rho)$. Such configurations arise in circular quantum dots and other systems effectively restricted to a 2D layer. Using the semiclassical…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
We prove that the lowest free energy of a classical interacting system at temperature $T$ with a prescribed density profile $\rho(x)$ can be approximated by the local free energy $\int f_T(\rho(x))dx$, provided that $\rho$ varies slowly…