Related papers: Van der Waals Density Functional for Molecular Cry…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
Multiferroic materials provide robust and efficient routes for the control of magnetism by electric fields, which has been diligently sought after for a long time. The two-dimensional (2D) vdW multiferroics is a more exciting endeavour. To…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
The ability to reversibly toggle between two distinct states in a non-volatile method is important for information storage applications. Such devices have been realized for phase-change materials, which utilizes local heating methods to…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Optical inspection has long served as a cornerstone non-destructive method in semiconductor wafer manufacturing, particularly for surface and defect analysis. However, conventional techniques such as bright-field and dark-field scattering…
Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
The formation of an ideal van der Waals (vdW) contacts at metal/transition-metal dichalcogenide (TMDC) interfaces is a critical step for the development of high-performance and energy-efficient electronic and optoelectronic applications…
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…
The paper discusses a model of Van der Waals crystals in which band-gap structures do not form. An effect of strong and chaotic electron-electron repulsion, which was excluded from consideration in the traditional approach, is taken into…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
The recent discovery of two-dimensional (2D) van der Waals (vdW) magnetic materials has provided new, unprecedented opportunities for both fundamental science and technological applications. Unlike three-dimensional (3D) magnetic systems,…
We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on…