Related papers: Regional chemical potential analysis for material …
Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Interactions between atomic and molecular objects are to a large extent defined by the nanoscale electrostatic potentials which these objects produce. We introduce a scanning probe technique that enables three-dimensional imaging of local…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
Plasma-activated bonding of SiCN films offers high bonding strength at the hybrid-bonding interface, thereby enhancing mechanical reliability. Although experimental studies have shown that the interfacial bonding properties of SiCN films…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…
Frequency modulation (FM) Atomic Force Microscopy (AFM) with metal tips functionalized with a CO molecule at the tip apex has provided access to the internal structure of molecules with totally unprecedented resolution. We propose a model…
The characterization of the electronic structure and chemical states of gases, solids, and liquids can be effectively performed using ambient pressure X-ray photoelectron spectroscopy (AP-XPS). However, the acquisition of electronic and…
Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…
We have developed a position response calibration method for a micro-channel plate (MCP) detector with a delay-line anode position readout scheme. Using an {\em in situ} calibration mask, an accuracy of 8~$\mu$m and a resolution of…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The interlayer bonding in two dimensional materials is particularly important because it is not only related to their physical and chemical stability but also affects their mechanical, thermal, electronic, optical, and other properties. To…