Related papers: Van der Waals Density Functional for Molecular Cry…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
Manipulation of long-range order in two-dimensional (2D) van der Waals (vdW) magnetic materials (e.g., CrI$_3$, CrSiTe$_3$ etc.), exfoliated in few-atomic layer, can be achieved via application of electric field, mechanical-constraint,…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
Understanding how soft particles can fill the space is still an open question. Structures far from classical FCC or BCC phases are now commonly experimentally observed in many different systems. Models based on pair interaction between soft…
The exchange bias phenomenon, inherent in exchange-coupled ferromagnetic and antiferromagnetic systems, has intrigued researchers for decades. Van der Waals materials, with their layered structure, provide an optimal platform for probing…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
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,…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
Two-dimensional van der Waals (vdW) crystals can sustain various types of polaritons with strong electromagnetic confinements, making them highly attractive for the nanoscale photonic and optoelectronic applications. While extensive…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Two-dimensional (2D) van der Waals (vdW) multiferroics offer an attractive platform for four-state nonvolatile memory by combining switchable ferroelectric polarization and magnetization within a single material system. However, their…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
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…
To enable new nonlinear responses, metamaterials are created by organizing structural units (meta-atoms) which are typically on the scale of about a hundred nanometers. However, truly altering atomic symmetry and enabling new nonlinear…
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration…
CrCl3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…