相关论文: Assessing the persistence of chalcogen bonds in so…

In this thesis we use various effective QCD models to investigate hot and dense nuclear matter created in heavy ion collisions. To characterize such matter, we mainly exploit correlation functions and some of the associated spectral…

Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the r process) nucleosynthesis. Due to the large number of fissioning nuclei…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…

Tysonite structure fluorides doped with divalent cations, represented by Ce0.95Ca0.05F2.95, are a class of good F- ion conductors together with fluorite-structured compounds. Computational understanding of the F- conduction process is…

A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…

Microstructure, phase transitions, electrical conductivity, and optical and electrooptical properties of multiwalled carbon nanotubes (NTs), dispersed in the cholesteric liquid crystal (cholesteryl oleyl carbonate, COC), nematic 5CB and…

In the present work, 3D convolutional neural networks (CNNs) are trained to link random heterogeneous, two-phase materials of arbitrary phase fractions to their elastic macroscale stiffness thus replacing explicit homogenization…

The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the molecular scale remains still limited. In…

Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

The physics of active systems of self-propelled particles, in the regime of a dense liquid state, is an open puzzle of great current interest, both for statistical physics and because such systems appear in many biological contexts. We…

An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…

This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers…

We studied the quantum correlations between the nodes in a quantum neural network built of an array of quantum dots with dipole-dipole interaction. By means of the quasiadiabatic path integral simulation of the density matrix evolution in a…

We introduce a novel deep convolutional neural network (NN) -enhanced Bayesian global analysis of bulk observables in highest-energy heavy-ion collisions, using relativistic 2+1 D second-order viscous hydrodynamics with a dynamical…