Related papers: A new methodology for the extraction of anharmonic…
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
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…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
Recently, a new $\Delta$ method for the calculation of asymptotic normalization coefficients (ANC) from phase-shift data has been formulated, proved and used for bound states. This method differs from the conventional one by fitting only…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…