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Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
We show that spin-orbit splitting (SOS) in monolayers of semiconducting transition metal dichalcogenides (TMDs) is substantially enhanced by electron-electron interaction. This effect, similar to the exchange-enhancement of the electron…
We study the spin dynamics in the presence of impurity and electron-electron (e-e) scattering in a III-V semiconductor quantum well with arbitrary spin-orbit coupling (SOC) strength and symmetry at finite temperature. We derive the coupled…
We present a Gaussian-basis implementation of orbital-free density-functional theory (OF-DFT) in which the trust-region image method (TRIM) is used for optimization. This second-order optimization scheme has been constructed to provide…
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
Ion clustering has been proposed as a mechanism leading to the peculiar 'anomalous underscreening' phenomenon seen for electrostatic interactions between charge surfaces immersed in concentrated electrolytes. These interactions have been…
This article reviews steady-state spin densities and spin currents in materials with strong spin-orbit interactions. These phenomena are intimately related to spin precession due to spin-orbit coupling which has no equivalent in the steady…
The transverse spin fluctuations are introduced to the density functional theory for superconductors (SCDFT). Paramagnons are treated within the random phase approximation and assumed to be the same for the normal and superconducting state.…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We study the pseudo spin-orbital (SO) effects experienced by massive Dirac particles in graphene, which can potentially be of a larger magnitude compared to the conventional Rashba SO effects experienced by particles in a 2DEG semiconductor…
We derive an effective Hamiltonian which describes the dynamics of electrons in the conduction band of transition metal dichalcogenides (TMDC) in the presence of perpendicular electric and magnetic fields. We discuss in detail both the…
The development of a spintronics device relies on efficient generation of spin polarized currents and their electric field controlled manipulation. While observation of exceptionally long spin relaxation lengths make graphene an intriguing…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…