相关论文: Optimized Effective Potential Method for Polymers

We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…

We present a new method, the Coupled Escape Probability (CEP), for exact calculation of line emission from multi-level systems, solving only algebraic equations for the level populations. The CEP formulation of the classical two-level…

We provide a closed form upper bound formulation for the average pairwise-error probability (PEP) of selective decode and forward (SDF) cooperation protocol for a keyhole (pinhole) channel condition. We have employed orthogonal space-time…

In a lot of systems, charge transport is governed by local features rather than being a global property as suggested by extracting a single resistance value. Consequently, techniques that resolve local structure in the electronic potential…

We consider the problem of extrapolating the perturbation series for the dilute Fermi gas in three dimensions to the unitary limit of infinite scattering length and into the BEC region, using the available strong-coupling information to…

Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…

Leading-order electromagnetic loop corrections to the one-pion-exchange potential are computed within the framework of chiral perturbation theory. These corrections generate an effective nucleon-nucleon potential, $V_{\pi \gamma}$, which…

We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…

Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…

We prove an effective density theorem with polynomial error rate for orbits of upper triangular subgroup of $\mathrm{SL}_2(\mathbb{Q}_p)$ in $\mathrm{SL}_2(\mathbb{Q}_p) \times \mathrm{SL}_2(\mathbb{Q}_p)$ for prime number $p > 3$. The…

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…

We present a method for combining proper orthogonal decomposition (POD) bases optimized with respect to different norms into a single complete basis. We produce a basis combining decompositions optimized with respect to turbulent kinetic…

We present a theoretical analysis of the one-loop effective potential of a self-interacting real scalar field in the presence of two parallel conducting plates with geometric roughness. Using WKB methods to evaluate the spectral density of…

A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…

We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…

We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…