Raman spectroscopy is a powerful and nondestructive method that is widely used to study
the vibrational properties of solids or molecules. Simulations of finite-temperature Raman …

According to density functional theory, any chemical property can be inferred from the
electron density, making it the most informative attribute of an atomic structure. In this work …

Raman spectroscopy is an important tool in the study of vibrational properties and
composition of molecules, peptides, and even proteins. Raman spectra can be simulated …

Electron density is a fundamental quantity that can in principle determine all ground state
electronic properties of a given system. Although machine learning (ML) models for electron …

The computational study of energy storage and conversion processes calls for simulation
techniques that can reproduce the electronic response of metal electrodes under electric …

Copper tin sulphide (Cu2SnS3)(CTS) has emerged as a potent material for applications in
photovoltaic, thermoelectric, electrochemical, biological, and other fields. CTS has superior …

We present a local and transferable machine-learning approach capable of predicting the
real-space density response of both molecules and periodic systems to homogeneous …

The self-consistent field (SCF) generation of the three-dimensional (3D) electron density
distribution (ρ) represents a fundamental aspect of density functional theory (DFT) and …

Finite-temperature calculations are relevant for rationalizing material properties, yet they are
computationally expensive because large system sizes or long simulation times are typically …

Accurately modeling large biomolecules such as DNA from first principles is fundamentally
challenging due to the steep computational scaling of ab initio quantum chemistry methods …