Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning.

Range-separated hybrid (RSH) functionals with "ionization energy" and/or "optimal tuning" of the screening parameter have proven to be among the most practical and accurate approaches for describing excited-state properties across a wide range of systems, including condensed matter. However, this method typically requires multiple self-consistent calculations and can become computationally expensive and unstable, particularly for extended systems. In this work, we propose a very simple and efficient alternative approach to determine the screening parameter for RSH functionals solely on the basis of the total electron density of the system and the compressibility sum rule of density functional theory (DFT).

Strain trailing band engineering and phonon transport of high ZrCoBi half-Heusler alloy: a mechanistic understanding from first principles.

Enhancing the thermoelectric (TE) performance of materials requires simultaneous optimization of the power factor (PF) and reduction of thermal conductivity (), a challenging task due to their interdependent nature. This work demonstrates a concurrent enhancement of PF and reduction of in p-type half-Heusler compound, ZrCoBi. Using electronic structure calculations, we investigate the impact of isotropic tensile and compressive strains on the TE properties of materials.

Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors.

The accuracy of quasiparticle corrections in a single-shot G0W0 calculation relies heavily on the preceding eigensystem of density functional theory (DFT). An incorrect energy spectrum obtained from the DFT calculation can result in an inaccurate quasiparticle G0W0 bandgap. This study explicitly investigates the bandgaps of chalcopyrite semiconductors within G0W0, considering various DFT approximations, including semilocal, hybrid, and nonempirical screened dielectric-dependent hybrid (DDH) as the starting point for G0W0 calculation.

First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals.

The accuracy of orbital-free density functional theory depends on the approximations made for a Kinetic Energy (KE) functional. Until now, the most accurate KEDFs are based on non-local kernels constructed from the linear response theory of homogeneous electron gas. In this work, we explore beyond the HEG by employing a more general kernel based on the jellium-with-gap model (JGM).

First-principle investigation of structural, electronic, and phase stabilities in chalcopyrite semiconductors: insights from Meta-GGA functionals.

We undertake a comprehensive first-principles investigation into the factors influencing the optoelectronic efficiencies of PQIIIR2VIchalcopyrite semiconductors. The structural attributes, electronic properties, and phase stabilities are explored using various meta-GGA exchange-correlation (XC) functionals within the density functional framework. In particular, we assess the relative performance of these XC functionals in obtaining estimates of various relevant parameters.

Semilocal Meta-GGA Exchange-Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations.

The incorporation of a strong-interaction regime within the approximate semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the recently proposed adiabatic connection semilocal correlation (ACSC) approach [Constantin, L. A.

Density functional applications of jellium with a local gap model correlation energy functional.

We develop a realistic density functional approximation for the local gap, which is based on a semilocal indicator that shows good screening properties. The local band model has remarkable density scaling behaviors and works properly for the helium isoelectronic series for the atoms of the Periodic Table, as well as for the non-relativistic noble atom series (up to 2022 e-). Due to these desirable properties, we implement the local gap model in the jellium-with-gap correlation energy, developing the local-density-approximation-with-gap correlation functional (named LDAg) that correctly gives correlation energies of atoms comparable with the LDA ones but shows an improvement for ionization potential of atoms and molecules.

Cathodoluminescence and optical absorption spectroscopy of plasmonic modes in chromium micro-rods.

Manipulating light at the sub-wavelength level is a crucial feature of surface plasmon resonance (SPR) properties for a wide range of nanostructures. Noble metals like Au and Ag are most commonly used as SPR materials. Significant attention is being devoted to identify and develop non-noble metal plasmonic materials whose optical properties can be reconfigured for plasmonic response by structural phase changes.

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.

Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations, efficient, accurate semilocal functionals are desirable to reduce the computational cost. In general, the semilocal functionals based on the generalized gradient approximation (GGA) significantly underestimate the bulk bandgaps.

Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole.

The semilocal form of an exchange hole is highly useful in developing non-local range-separated hybrid density functionals for finite and extended systems. The way to construct the conventional exact exchange hole model is based on either the Taylor series expansion or the reverse engineering technique from the corresponding exchange energy functional. Although the latter technique is quite popular in the context of generalized gradient approximation (GGA) functionals, the same for the meta-GGA functionals is not so much explored.

Accurate band gaps from exchange potentials designed from a cuspless hydrogen density-based exchange hole model.

The explicit forms of exchange-correlation (XC) potentials, which are not functional derivatives of any XC energy functional, are reasonably efficient in predicting the band gap of materials. The most successful example in this genre is the MBJ [F. Tran , , 2009 , 226401] exchange potential, which is based on the asymptotically correct Becke-Roussel (BR) exchange potential.

Phase evolution in thermally annealed Ni/Bi multilayers studied by X-ray absorption spectroscopy.

The thin films of Ni and Bi are known to form NiBi and NiBi compounds spontaneously at the interface, which become superconducting below 4.2 K and show ferromagnetism either intrinsically or due to Ni impurities. Formation of NiBi and NiBi is a slow diffusion reaction, which means the local environment around Ni and Bi atoms may vary with time and temperature.

Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids.

In the density functional theory, dispersion corrected semilocal approximations are often used to benchmark weekly interacting finite and extended systems. Here, the focus is on providing a broad overview of the performance of D3 dispersion corrected revised Tao-Mo (revTM) semilocal functionals [A. Patra et al.

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals.

The density-functional theory (DFT) approximations that are the most accurate for the calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified Becke-Johnson (MBJ) potential, and the GLLB-SC potential. More recently, generalized gradient approximations (GGAs), such as HLE16, or meta-GGAs, such as (m)TASK, have also proven to be quite accurate for the bandgap. Here, the focus is on two-dimensional (2D) materials and the goal is to provide a broad overview of the performance of DFT functionals by considering a large test set of 298 2D systems.

Renormalization group analysis of weakly interacting van der Waals Fermi system.

Weak-coupling phenomena of the two-dimensional Hubbard model is gaining momentum as a new interesting research field due to its extraordinarily rich behavior as a function of the carrier density and model parameters. Salmhofer (1998..

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.

The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional theory methods. In the search for the most useful method in predicting the band gap of 2D materials, we assess the accuracy of recently developed semilocal exchange-correlation (XC) energy functionals and potentials.

Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs.

Accurate prediction of water properties in its gas and condensed phases, including the interaction of water with surfaces, is of prime importance for many scientific disciplines. However, accurate simulation of all water properties together within semilocal approximations of the density functional theory possesses great challenges. The Strongly Constrained and Appropriately Normed semilocal density functional, which satisfies 17 known exact constraints and includes the intermediate range van der Waals interaction, performs quite well for different properties of water including the correct energy ordering of isomers.

Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.

Connections between the Görling-Levy (GL) perturbation theory and the parameters of double-hybrid (DH) density functional are established via adiabatic connection formalism. Moreover, we present a more general DH density functional theory, where the higher-order perturbation terms beyond the second-order GL2 one, such as GL3 and GL4, also contribute. It is shown that a class of DH functionals including previously proposed ones can be formed using the present construction.

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional.

It has been recently shown that the Tao-Mo (TM) [J. Tao and Y. Mo, Phys.

Efficient yet accurate dispersion-corrected semilocal exchange-correlation functionals for non-covalent interactions.

The meta-generalized-gradient approximation (meta-GGA) of the exchange-correlation energy functional can provide appealing performance for the wide range of quantum chemistry and solid-state properties. So far, several meta-GGAs are proposed by fitting to the test sets or/and satisfying as many as known exact constraints. Although the density overlap is treated by meta-GGA functionals efficiently, for non-covalent interactions, a long-range dispersion correction is essential.

Improved transition metal surface energies from a generalized gradient approximation developed for quasi two-dimensional systems.

Nonuniform density scaling in the quasi-two-dimensional (quasi-2D) regime is an important and challenging aspect of the density functional theory. Semilocal exchange-correlation energy functionals, developed by solving the dimensional crossover criterion in the quasi-2D regime, have great theoretical and practical importance. However, the only semilocal generalized gradient approximation (GGA) that has been designed to satisfy this criterion is the Q2D-GGA [L.

Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response.

Due to their quantitative accuracy and ability to solve several difficulties, screened range-separated hybrid exchange-correlation functionals are now a standard approach for ab initio simulation of condensed matter systems. However, the screened range-separated hybrid functionals proposed so far are biased either toward compact or slowly varying densities. In this paper, we propose a screened range-separated hybrid functional, named HSEint, which can well describe these density regimes, achieving good accuracy for both molecular and solid-state systems.

Accurate Water Properties from an Efficient ab Initio Method.

Accurate prediction of the water properties from a low-cost ab initio method is still a foremost problem for chemists and physicists. Although density functional approaches starting from semilocal to hybrid exchange-correlation functionals are tested, they are not efficiently performing for all the properties together, especially considering energies, conformal ranking, structures, and dynamics of water. Also, the inclusion of the long-range van der Waals interaction does not improve the ordering stability of isomers.