Related papers: A Numerical Method for the Efficient Calculation o…
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…
Aromatic organic compounds, because of their small excitation energies ~ O(few eV) and scintillating properties, are promising targets for detecting dark matter of mass ~ O(few MeV). Additionally, their planar molecular structures lead to…
We perform the first high-throughput search and evaluation of materials that can serve as excellent low-mass dark matter detectors. Using properties of close to one thousand materials from the Materials Project database, we project the…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
We show that the scattering rate for any dark matter (DM) interaction with electrons in any target is proportional to several measurable material properties, encapsulated by a single master formula. This generalizes the dielectric function…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
The spectral form factor (SFF) plays a crucial role in revealing the statistical properties of energy level distributions in complex systems. It is one of the tools to diagnose quantum chaos and unravel the universal dynamics therein. The…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
We consider the direct detection of dark matter (DM) with polar materials, where single production of optical or acoustic phonons gives excellent reach to scattering of sub-MeV DM for both scalar and vector mediators. Using Density…
Wavefront shaping can tailor multipath interference to control multiple scattering of waves in complex optical systems. However, full-wave simulations that capture multiple scattering are computationally demanding given the large system…
The event detection rates for the WIMP (a dark matter candidate) are calculated with $^{73}$Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First the energy levels and…
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…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
A novel detection of sub-GeV dark matter is proposed in the paper. The electron cloud is boosted by the dark matter and emits an electron when it is dragged back by the heavy nucleus, namely the coherent scattering of the electron cloud of…