相关论文: Open shells in reduced-density-matrix-functional t…

In weakly bound exotic nuclei, number of excited bound states or narrow resonances is small and, moreover, they couple strongly to the particle continuum. Hence, these systems should be described in the quantum open system formalism which…

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…

We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…

In order to simulate open quantum systems, many approaches (such as Hamiltonian-based solvers in dynamical mean-field theory) aim for a reproduction of a desired environment spectral density in terms of a discrete set of bath states,…

The contribution of the spin-orbit interaction in Hartree-Fock calculations for closed shell nuclei is studied. We obtain explicit expressions for the finite range spin-orbit force. New terms with respect to the traditional spin-orbit…

The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum…

It has recently been shown that a free energy for Baxter's sticky hard sphere fluid is uniquely defined within the framework of fundamental measure theory (FMT) for the inhomogeneous hard sphere fluid, provided that it obeys scaled-particle…

The accurate description of the interaction of a quantum system with a its environment is a challenging problem ubiquitous across all areas of physics, and lies at the foundation of quantum mechanics theory. Here we pioneer a new strategy…

An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…

The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

An open quantum system refers to a system, which is in turn coupled to an environment that can describe time irreversible dynamics through which the system evolves toward the thermal equilibrium state. We present a quantum mechanically…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

The natural orbitals and natural occupation numbers of various N = Z, sp and sd shell nuclei are calculated by applying a correlated one-body density matrix. The correlated density matrix has been evaluated by considering central…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

The microscopic control available over cold atoms in optical lattices has opened new opportunities to study the properties of quantum spin models. While a lot of attention is focussed on experimentally realizing ground or thermal states via…

We apply the on-shell amplitude techniques in the domain of dark matter. Without evoking fields and Lagrangians, an effective theory for a massive spin-$S$ particle is defined in terms of on-shell amplitudes, which are written down using…

The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…