Related papers: Molecular DFT+U: A Transferable, Low-Cost Approach…
Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
We present OrbNet Denali, a machine learning model for electronic structure that is designed as a drop-in replacement for ground-state density functional theory (DFT) energy calculations. The model is a message-passing neural network that…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this chapter we…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…