Related papers: Forces for Structural Optimizations in Correlated …
A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M$_s$) and magnetic anisotropy…
A simple scheme for avoiding non-spherical double counting in the combination of density func- tional theory with dynamical mean-field theory (DFT+DMFT)is developed. It is applied to total- energy calculations and structural optimization of…
We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
Due to its strong magnetocrystalline anisotropy, FePt L1$\mathrm{_0}$ phase is considered as a promising magnetic recording media material. Although the magnetic properties of this phase have already been analyzed many times using density…
An \emph{ab initio} Langevin dynamics approach is developed based on stochastic density functional theory (sDFT) within a new \emph{embedded saturated } \emph{fragment }formalism, applicable to covalently bonded systems. The forces on the…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…