相关论文: Application of the Direct Microscopic Formalism to…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
The fission process is a fascinating phenomenon in which the atomic nucleus, a compact self-bound mesoscopic system, undergoes a spontaneous or induced quantum transition into two or more fragments. A predictive, accurate and precise…
We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…
We present the basic concepts and our recent developments in the density functional approaches with the Skyrme functionals for describing nuclear dynamics at low energy. The time-dependent density-functional theory (TDDFT) is utilized for…
The connection from the structure and dynamics of atomic nuclei (finite nuclear system) to the nuclear equation of state (thermodynamic limit) is primarily made through nuclear energy-density functional (EDF) theory. Failure to describe…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Time-dependent Hartree-Fock (TDHF) theory has achieved a remarkable success in describing and understanding nuclear many-body dynamics from nucleons' degrees of freedom. We here report our investigation of multinucleon transfer (MNT)…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
As theoretical knowledge and experimental verification of nuclear cross sections increases it becomes possible to refine analytic representations for nuclear reaction rates. In this paper mathematical/statistical techniques for deriving…
The most recent parametrizations D1S, D1N and D1M of the Gogny energy density functional are used to describe fission in the isotopes $^{232-280}$ U. Fission paths, collective masses and zero point quantum corrections, obtained within the…
Background: Theoretical approaches based on density functional theory provide the only tractable method to incorporate the wide range of densities and isospin asymmetries required to describe finite nuclei, infinite nuclear matter, and…
Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
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…
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
The recently proposed dynamical effective field model (DEFM) is quantitatively accurate for describing dynamical magnetic response of ferrofluids. In paper I it is derived under the framework of dynamical density functional theory, via…
The construction of predictive models of atomic nuclei from first principles is a challenging (yet necessary) task towards the systematic generation of theoretical predictions (and associated uncertainties) to support nuclear data…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…