Related papers: Van der Waals Density Functional for Molecular Cry…
The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT)…
In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van der Waals (vdW) dispersion forces in layered materials. The…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with a Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the Fock-exchange component…
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various…
van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…
Two-dimensional van der Waals (vdW) materials exhibit high carrier mobility and tunability, making them suitable for low-power, high-performance electronic and spintronic applications. Incorporating narrow-band electronic correlation…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. $\mathbf{92}$, 246401 (2004)] permits determination of molecular crystal structure. We study the crystal…
Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic…
Faraday waves (FWs), or surface waves oscillating at half of the natural frequency when a liquid is vertically vibrated, are archetypes of ordering transitions on liquid surfaces. The existence of unbounded FW-patterns sustained upon bulk…
Two-dimensional (2D) van der Waals (vdW) magnets are crucial for ultra-compact spintronics. However, so far, no vdW crystal has exhibited tunable above-room-temperature intrinsic ferromagnetism in the 2D ultrathin regime. Here, we report…
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…
van der Waals (vdW) magnets are receiving ever-growing attention nowadays due to their significance in both fundamental research on low-dimensional magnetism and potential applications in spintronic devices. High crystalline quality of vdW…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…