相关论文: Application of the Direct Microscopic Formalism to…
The process of momentum and energy transfer between a massive body and a background medium it is moving through is known as dynamical friction (DF). It is key to our understanding of many astrophysical systems. We present a series of…
Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited, costly, or difficult to obtain. By learning the underlying probability distribution of…
We introduce a rigorous method to microscopically compute the observables which characterize the thermodynamics and kinetics of rare macromolecular transitions for which it is possible to identify a priori a slow reaction coordinate. In…
Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
First-order phase transitions in many-fermion systems are not detected in the susceptibility analysis of common renormalization-group (RG) approaches. Here we introduce a counterterm technique within the functional renormalization-group…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Nuclear density functional theory provides a unified description of finite nuclei and bulk nuclear matter, and is widely used to model the neutron star equation of state. However, extrapolations to supra-saturation densities require a…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
We tabulate the atomic mass excesses and binding energies, ground-state shell-plus-pairing corrections, ground-state microscopic corrections, and nuclear ground-state deformations of 9318 nuclei ranging from $^{16}$O to $A=339$. The…
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.…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
Within the dinuclear system (DNS) conception, instead of solving Fokker-Planck Equation (FPE) analytically, the Master equation is solved numerically to calculate the fusion probability of super-heavy nuclei, so that the harmonic oscillator…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Background: The study of deep-inelastic reactions of nuclei provide a vehicle to investigate nuclear transport phenomena for a full range of equilibration dynamics. These inquires provide us the ingredients to model such phenomena and help…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…