相关论文: Yukawa Friedel-Tail pair potentials for warm dense…
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…
Atmospheric pressure helium plasmas are investigated through molecular dynamics simulations at room temperature (300 K) for various ionization fractions ($\chi_i = 10^{-1} - 10^{-5}$) in the strongly coupled regime (ion coupling parameter,…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
In dusty (complex) plasmas, containing mesoscopic charged grains, the grain-grain interaction in many cases can be well described through a Yukawa potential. In this Review we summarize the basics of the computational and theoretical…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
In this paper, we investigate the approximate analytical bound states with a linear combination of two diatomic molecule potentials, Yukawa and four parameters potentials, within the framework of the path integral formalism. With the help…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
We derive an effective coupling parameter for two-dimensional Yukawa systems based on the height of the first maximum of the pair distribution function. Two variants -- one valid in the high-coupling range, the other for arbitrary couplings…
A concise overview of the vibrational model of heat transfer in simple fluids with soft pairwise interactions is presented. The model is applied to evaluate the thermal conductivity coefficient of the strongly coupled Yukawa fluid, which…
The quantum simulation of magnetism in trapped-ion systems makes use of the crystal vibrations to mediate pairwise interactions between spins, which are encoded in the internal electronic states of the ions, and measured in experiments that…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeling mixed quantum-classical systems at…
FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…
We consider a classical system of two-dimensional (2D) charged particles, which interact through a repulsive Yukawa potential $exp(-r/\lambda)/r$, confined in a parabolic channel which limits the motion of the particles in the…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
Dark matter models with light mediators featuring sizable interactions among dark particles enjoy an increasing attention in the model building community due to the elegance with which they can potentially explain the scaling relations…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…
We describe the fission dynamics of $^{240}$Pu within an implementation of the Density Functional Theory (DFT) extended to superfluid systems and real-time dynamics. We demonstrate the critical role played by the pairing correlations, which…
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…