相关论文: Proton-transfer dynamics in ionized water chains u…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Various hydrodynamic models of the heliospheric interface have been presented meanwhile, numerically simulating the interaction of the solar wind plasma bubble with the counterstreaming partially ionized interstellar medium. In these model…
Using a fluid dynamical scenario for $pp$ scattering at 7 TeV, we compute correlation functions for $\pi^+\pi^+$ pairs. Femtoscopic radii are extracted based on three-dimensional parametrizations of the correlation functions. We study the…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
Recent STAR data for the directed flow of protons, antiprotons, and charged pions obtained within the beam energy scan program are analyzed within the parton-hadron-string-dynamics (PHSD and HSD) transport models and a 3-fluid hydrodynamics…
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…
We develop a scheme for building the scalar exchange-correlation (xc) kernel of time-dependent density functional theory (TDDFT) from the tensorial kernel of time-dependent {\em current} density functional theory (TDCDFT) and the Kohn-Sham…
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…
The centrality dependence of the charged multiplicity, transverse energy, and elliptic flow coefficient is studied in a hydrodynamic model, using a variety of different initializations which model the initial energy or entropy production…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
We analyze a transfer ionization (TI) reaction in the fast proton-helium collision $\rm H^+ + He \to H^0 + He^{2+} + e^-$ by solving a time-dependent Schr\"odinger equation (TDSE) under the classical projectile motion approximation in…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
An ab-initio analysis based on coupled mode theory (CMT) is applied to describe the interaction dynamics of high dielectric resonators (DRs) with its containing aqueous solution. We prove that the coupling mechanism is reciprocal. Such…
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…