Related papers: Ehrenfest dynamics with localized atomic-orbital b…

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…

We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…

We present Entropy Adaptive Decoding (EAD), a novel approach for efficient language model inference that dynamically switches between different-sized models based on prediction uncertainty. By monitoring rolling entropy in model logit…

Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…

MeV ultrafast electron diffraction (UED) is a widely used technology for ultrafast structural dynamic studies of matters in numerous areas. The development of laser wakefield accelerator (LWFA) envisions great potential of advanced…

The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

Ensuring reliable data collection in large-scale particle physics experiments demands Data Quality Monitoring (DQM) procedures to detect possible detector malfunctions and preserve data integrity. Traditionally, this resource-intensive task…

Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…

We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…

A technical note is given regarding our previous laboratory plasma-astrophysical studies [C.-S. Jao et al., High Energy Density Physics 32, 31-43 (2019) and Y. Chen et al., Nucl. Instrum. Methods Phys. Res., Sect. A 903, 119 (2018)]. In…

Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…

Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified…

We report a multiscale approach of broad applicability to stochastic reconstruction of multiphase materials, including porous ones. The approach devised uses an optimization method, such as the simulated annealing (SA) and the so-called…

A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

Gravitational-wave observations of inspiralling binary neutron star systems can be used to measure the neutron-star equation of state (EOS) through the tidally induced shift in the waveform phase that depends on the tidal deformability…

Odometry estimation is crucial for every autonomous system requiring navigation in an unknown environment. In modern mobile robots, 3D LiDAR-inertial systems are often used for this task. By fusing LiDAR scans and IMU measurements, these…