相关论文: Ab initio-driven nuclear energy density functional…

The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…

We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

In this thesis, the ground state properties of nuclear matter, namely the energy per particle and the response to weak probes, are computed, studying the effects of three nucleon interactions. Both the variational approach, based on the…

We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…

Non-perturbative aspects of the quantum many-body problem are revisited, discussed and advanced in the equation of motion framework. We compare the approach to the two-fermion response function truncated on the two-body level by the cluster…

The study of quantum chromodynamics (QCD) over the past quarter century has had relatively little impact on the traditional approach to the low-energy nuclear many-body problem. Recent developments are changing this situation. New…

By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…

A relativistic extension of the particle-particle hole-hole ring-diagram many-body formalism is developed by using the Dirac equation for single-particle motion in the medium. Applying this new formalism, calculations are performed for…

The structure of nuclei far off beta-stability is investigated by nuclear many-body theory. In-medium interactions for asymmetric nuclear matter are obtained by (Dirac-) Brueckner theory thus establishing the link of nuclear forces to free…

The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…

While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…

Whether for fundamental studies or nuclear data evaluations, first-principle calculations of atomic nuclei constitute the path forward. Today, performing \textit{ab initio} calculations (a) of heavy nuclei, (b) of doubly open-shell nuclei…

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…

The study of correlated mutations in alignments of homologous proteins proved to be succesful not only in the prediction of their native conformation, but also in the developement of a two-body effective potential between pairs of amino…

Quantum many-body theory has witnessed tremendous progress in various fields, ranging from atomic and solid-state physics to quantum chemistry and nuclear structure. Due to the inherent computational burden linked to the ab initio treatment…

Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the…

We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…

The challenging nuclear many-body problem is discussed along with classifications and qualitative descriptions of existing methods and models. We present detailed derivations of a new method where cluster correlations co-exist with an…

A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…