Related papers: A Numerical Method for the Efficient Calculation o…
We propose a novel indicator for chaotic quantum scattering processes, the scattering form factor (ScFF). It is based on mapping the locations of peaks in the scattering amplitude to random matrix eigenvalues, and computing the analog of…
I present a highly efficient integration method for scattering calculations, and a ``partial rate matrix'' that encodes the scattering rate as a function of the $SO(3)$ orientation of the detector. This replaces the original…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
Spectral form factor (SFF), one of the key quantity from random matrix theory, serves as an important tool to probe universality in disordered quantum systems and quantum chaos. In this work, we present exact closed-form expressions for the…
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
An iterative algorithm is adopted to construct approximate representations of matrices describing the scattering properties of arbitrary objects. The method is based on the implicit evaluation of scattering responses from iteratively…
We present converged ab initio calculations of structure factors for elastic spin-dependent WIMP scattering off all nuclei used in dark matter direct-detection searches: $^{19}$F, $^{23}$Na, $^{27}$Al, $^{29}$Si, $^{73}$Ge, $^{127}$I, and…
This paper introduces a new two-parameter family of dwarf spheroidal (dSph) galaxy models. The density distribution has a Plummer profile and falls like the inverse fourth power of distance in projection, in agreement with the star-count…
We study the distribution of dark matter in dwarf spheroidal galaxies by modelling the moments of their line-of-sight velocity distributions. We discuss different dark matter density profiles, both cuspy and possessing flat density cores.…
Methods are described for the nonperturbative calculation of wave functions and scattering amplitudes in light-cone quantization. Form factors are computed from the boost-invariant wave functions, which appear as coefficients in a…
Large integer factorization is a prominent research challenge, particularly in the context of quantum computing. This holds significant importance, especially in information security that relies on public key cryptosystems. The classical…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…