相关论文: Developments for Reference--State One--Particle De…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

We study a quantum theory based on two assumptions: In the intrinsic frame of reference of an isolated, macroscopic system, (i) the system has no global motion and is not entangled with any other system, (ii) time evolution of statevectors…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Properties of nuclear matter are investigated in the framework of relativistic Brueckner-Hartree-Fock model with the latest high-precision charge-dependent Bonn (pvCD-Bonn) potentials, where the coupling between pion and nucleon is adopted…

We investigate the particle and kinetic-energy densities for $N$ non-interacting fermions confined in a local potential. Using Gutzwiller's semi-classical Green function, we describe the oscillating parts of the densities in terms of closed…

We discuss stiffening of matter in quark-hadron continuity. We introduce a model that relates quark wave functions in a baryon and the occupation probability of states for baryons and quarks in dense matter. In a dilute regime, the confined…

It is well known that density matrices can be used in quantum mechanics to represent the information available to an observer about either a system with a random wave function (``statistical mixture'') or a system that is entangled with…

Modeling the Pauli energy, the contribution to the kinetic energy caused by Pauli statistics, without using orbitals is the open problem of orbital-free density functional theory. An important aspect of this problem is correctly reproducing…

The Weak Gravity Conjecture is typically stated as a bound on the mass-to-charge ratio of a particle in the theory. Alternatively, it has been proposed that its natural formulation is in terms of the existence of a particle which is…

Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…

Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…

In this paper, we consider the ${\mathbb C}P^{N-1}$ model confined to an interval of finite size at finite temperature and chemical potential. We obtain, in the large-N approximation, a mixed-gradient expansion of the one-loop effective…

The Cutkosky cutting rules establish a direct connection between the imaginary parts of loop amplitudes and physical observables such as decay rates and cross sections, providing heuristic insights into the underlying processes. This work…

This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…

The internal state of a composite particle and its transformation, when changing from the reference frame, where this composite particle is at rest, to a reference frame, where it moves relativistically, have been considered. It is supposed…

Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…

A new Skyrme-like energy density suitable for studies of strongly elongated nuclei has been determined in the framework of the Hartree-Fock-Bogoliubov theory using the recently developed model-based, derivative-free optimization algorithm…

An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…

We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…

We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…