Related papers: Next-generation non-local van der Waals density fu…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…
Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [PRB 89, 035412…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Nonlocal (NL) KEDFs have significantly extended OFDFT's…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Magnetic van der Waals (vdW) materials are promising for memory and logic applications because of their highly tunable magnetic properties and compatibility with vdW heterostructure devices. However, in conventional plan-view measurements,…
The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can…
We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…
Directly probing deep tissue activities from body surfaces offers a noninvasive approach to monitoring essential physiological processes1-3. However, this method is technically challenged by rapid signal attenuation toward the body surface…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…