相关论文: Covariant density functional theory for nuclear ch…

The microscopic framework of time-dependent covariant density functional theory is applied to study multinucleon transfer reactions, with transfer probabilities calculated using the particle number projection method. It is found that…

We study state-of-the-art approaches for calculating x-ray Thomson scattering spectra from density functional theory molecular dynamics (DFT-MD) simulations based on a modified Chihara formula that expresses the inelastic contribution in…

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…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good…

A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…

We describe and implement a procedure for determining the couplings of a Relativistic Mean-Field Theory (RMFT) that is optimized for application to neutron star phenomenology. In the standard RMFT approach, the couplings are constrained by…

Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…

The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…

In this contribution we present some results of potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constrained relativistic mean field (MDC-RMF) models. Recently we developed multi-dimensional constrained…

A microscopic framework of nuclear energy density functionals is reviewed, which establishes a direct relation between low-energy QCD and nuclear structure, synthesizing effective field theory methods and principles of density functional…

Spectroscopic properties that characterize the shape phase transitions in krypton isotopes with the mass $A\approx80$ region are investigated within the framework of the nuclear density functional theory. Triaxial quadrupole constrained…

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

We define and study Conformal Turaev-Viro (CTV) theory, a dual formulation of Virasoro TQFT based on triangulating 3-manifolds with tetrahedra. Edges of the triangulation are labeled by continuous conformal weights, and tetrahedra are glued…

Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…

Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…

Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…