Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density m...
A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is exte...
Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and...
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids in thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when information abou...
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances i...
We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered hig...
A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio m...
We discuss the basic concepts of density functional theory (DFT) as applied to materials modeling in the microscopic, mesoscopic and macroscopic length scales. The picture that emerges is that of a single unified framework for the study of both quant...
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized...
The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree–Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrat...
The last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and...
Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an efficient and often reliable approach to calculat...
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as...
Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density m...
We have developed a highly efficient computation method based on density functional theory (DFT) within a set of fully symmetrized basis functions for the C60 buckyball, which possesses the icosahedral (Ih) point-group symmetry with 120 symmetry oper...
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is base...
Rechargeable Lithium-ion batteries (LIBs) have experienced swift advancement and widespread commercialization in electronic devices and electric vehicles, driven by their exceptional efficiency, energy capacity, and elevated power density. However, t...
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein...
A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as we...
There are a large number of materials with mild stiffness, which are not as soft as tissues and not as strong as metals. These semihard materials include energetic materials, molecular crystals, layered materials, and van der Waals crystals. The inte...
Within the framework of the density functional theory (DFT) and the hybrid functional B3LYP by means of the CRYSTAL17 program code, the wavenumbers and intensities of normal oscillations of MgCO3, CaCO3, ZnCO3, CdCO3 in the structure of calcite; CaMg...
Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide...
The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be...
The low-lying energy structures of small planar aluminum clusters Aln (n = 3–6, 8–10), hydrogenated small planar aluminum clusters AlnHm (n = 3–8, m = 1–2) and the lowest-energy structure of AlnHm (n = 6–10, m = 0–...
In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed. Most if not all reported calculations rely on the semiclassical approximation of heavy particl...
The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and...
Lignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of li...
Graphene can be used as a drug carrier of doxorubicin (DOX) to reduce the side effects of doxorubicin. However, there is limited research on the surface chemical modifications and biological effects of graphene oxide (GO). Therefore, it is necessary...
Triboelectrification is a ubiquitous and poorly understood phenomenon in powder processing, particularly for pharmaceutical powders. Charged particles can adhere to vessel walls, causing sheeting; they can also cause agglomeration, threatening the st...
To propel the development of a robust methylmercury immobilisation technology, CH3Hg+ adsorption on montmorillonite surfaces was simulated herein using density functional theory. This study involved a thorough molecular-level analysis, including fact...
The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness ke...
In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank...
Conventional frontier molecular orbital theory is not able to satisfactorily explain the regioselectivity outcome of the nitrilimine–alkene cycloaddition. We considered that conceptual density functional theory (DFT) could be an effective theoretical...
Dynamics and reactivity in heme proteins include direct and indirect interactions of the ligands/substrates like CO, NO and O2 with the environment. Direct electrostatic interactions result from amino acid side chains in the inner cavities and/or met...
In this work, the adsorption of CO onto the surface of the transition metal Ni at different coverage levels was explored based on the density functional theory (DFT). The corresponding periodic slab plate models were established, and the adsorption p...
A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron int...
To better understand the hydrogen corrosion mechanism on uranium surfaces and assess the hydrogen penetration resistance of Al-U alloys, the adsorption of hydrogen atoms on U(110), Al(111), and nAl/U(110) alloy surfaces was systematically studied thr...
This paper investigates the mechanism of nitrogen- and oxygen-containing functional groups in the collaborative adsorption of harmful gases by activated carbon through numerical simulation. The aim is to provide theoretical guidance for the industria...
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear...
This review systematically examines the pivotal applications of the Density Functional Theory (DFT) in drug formulation design, emphasizing its capability to elucidate molecular interaction mechanisms through quantum mechanical calculations. By solvi...
Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial–carbon substitutional (...
Atrazine (A) is one of the most applied herbicides and has a negative impact on the environment and health. Density functional theory (DFT) and experimental methods were used in the study of the immobilization of atrazine in two smectites, montmorill...
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization functi...
Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior...
In this study, the antioxidant activity of 25 natural tea flavonoids was evaluated using Density Functional Theory (DFT), which identified four flavonoids with strong antioxidant activity: kaempferol, fisetin, quercetin, and myricetin. The analysis o...
The halo phenomenon in exotic nuclei has long been an important frontier in nuclear physics research since its discovery in 1985. In parallel with the experimental progress in exploring halo nuclei, the covariant density functional theory has become...
The galvanic interaction of gold and associated sulfide minerals in thiocyanate systems has a significant impact on gold leaching. The density functional theory was used to further reveal the galvanic interaction between gold and associated minerals....
NG, NG-dimethylarginine (ADMA) is an endogenous compound that acts as a competitive inhibitor of nitric oxide synthase (NOS), thereby reducing nitric oxide (NO) production and contributing to endothelial dysfunction. This dysfunction plays a pivotal...
Density functional theory calculations were performed to elucidate the mechanistic details and origins of the selectivity of the nickel-catalyzed hydroboration of vinylarenes using B2pin2/MeOH. The catalytic cycles involved four sequential elementary...
The relative stability of polymorphs and their electronic structure was investigated for II-IV-V2 materials by using first-principles density functional theory calculations. Our calculation results show that, for Zn-, Cd-, and Be-containing compounds...
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