Related papers: A Numerical Method for the Efficient Calculation o…

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…

Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples…

The calculation of crystal structure from X-ray diffraction data requires that the phases of the ``structure factors'' (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated…

We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…

We show that the cross sections for molecule - molecule collisions in the presence of an external field can be computed efficiently using a total angular momentum basis, defined either in the body-fixed frame or in the space-fixed…

Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…

We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…

We present a python package to calculate interaction rates of light dark matter in dielectric materials, including screening effects. The full response of the material is parametrized in the terms of the energy loss function (ELF) of…

Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…

In condensed matter physics and materials science, predicting material properties necessitates understanding intricate many-body interactions. Conventional methods such as density functional theory (DFT) and molecular dynamics (MD) often…

While most scintillation-based dark matter experiments search for Weakly Interacting Massive Particles (WIMPs), a sub-GeV WIMP-like particle may also be detectable in these experiments. While dark matter of this type and scale would not…

Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Accumulation of molecular data obtained from quantum mechanics (QM) theories such as density functional theory (DFTQM) make it possible for machine learning (ML) to accelerate the discovery of new molecules, drugs, and materials. Models…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

We describe a density-functional method which aims at computing the ground state electron density and the spectral function at the same time. One basic ingredient of our method is the construction of the spectral function from the first…

We propose a framework for calculating scattering and bound state properties in anisotropic two-dimensional potentials. Using our method, we derive systematic approximations of partial wave phase shifts and binding energies. Moreover, the…

We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…

We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…