相关论文: Lee-Yang-inspired energy-density functional includ…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The effective field theory (EFT) of dark energy relies on three functions of time to describe the background dynamics. The viability of these functions is investigated here by means of a thorough dynamical analysis. While the system is…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
As we use the standard model effective field theory to search for signs of new physics beyond the direct reach of the LHC, we often wonder what we may learn from the effective field theory, and what it would look like to make a discovery…
Recently a new $\Delta$ method for deducing the energy and asymptotic normalization coefficient (ANC) from phase-shift data has been formulated and applied to resonance states. This differs from the conventional effective-range function…
The method of effective field theories (EFTs) is developed for the scattering of two particles at wavelengths which are large compared to the range of their interaction. It is shown that the renormalized EFT is equivalent to the effective…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
Predictive power in theoretical nuclear physics has been a major concern in the study of nuclear structure and reactions. The Effective Field Theory (EFT) based on chiral expansions provides a model independent hierarchy for many body…
We have been evaluated some observables of n-d systems by using pionless Effective Field Theory(\EFTNoPion) and insertion of the three-body force up to next-to-next to leading order(N$^2$LO). The evaluated data has been compared with…
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent $N$-centered ensembles of neutral and charged ground states. On…
We exploit the separation of scales in weakly-bound nuclei to compute E2 transitions and electric form factors in a Halo EFT framework. The relevant degrees of freedom are the core and the halo neutron. The EFT expansion is carried out in…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…