Special Issue "New Advances in Density Functional Theory and Its Application"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: closed (31 May 2020).

Special Issue Editors

Prof. Dr. Juan-Carlos Sancho-García
E-Mail Website
Guest Editor
Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
Interests: developments and applications in DFT; OLEDs and Organic Electronics
Prof. Dr. Emilio San-Fabián Maroto
E-Mail Website
Guest Editor
Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
Interests: new exchange-correlation functionals; spin-polarization and TD-DFT studies
Prof. Dr. José-Manuel García De la Vega
E-Mail Website
Guest Editor
Department of Applied Physical Chemistry, Autonomous University of Madrid, E-28049 Madrid, Spain
Interests: molecular electronic structure; applications to magnetic spectroscopies
Prof. Dr. Karlheinz Schwarz
E-Mail Website
Guest Editor
Theoretical Chemistry Group, Materials Chemistry, TU Wien, A-1060 Vienna, Austria
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding, spectra; high performance computing; Wien2k code
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue will consist of selected excellent papers from the “18th International Conference on Density-Functional Theory and its Applications”, which will be held in Alicante (Spain) from 22 to 26 July 2019.

This worldwide used theory constitutes one of the most applied quantum theories developed so far and has outstanding applications in many scientific fields. This Special Issue is dedicated to demonstrating how recent advances can pave the way towards cutting-edge applications for a better and more sustainable future.

We invite contributors to this edition to submit and present papers in a variety of fields, from concepts and developments to applications. Papers may report on original research, discuss methodological aspects, present new applications, and review the current state-of-the-art, or offer perspectives or future prospects for the field. The papers will undergo a strict peer-review process and, when accepted, be published to widely disseminate their contents and results.

Prof. Dr. Juan-Carlos Sancho-García
Prof. Dr. Emilio San-Fabián Maroto
Prof. Dr. José-Manuel García de la Vega
Prof. Dr. Karlheinz Schwarz
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • New developments for exchange-correlation functionals
  • Time-dependent and real-time density-functional theory
  • Application of density-functional theory in condensed matter physics
  • Application of density-functional theory in chemistry
  • Application of density-functional theory in material science
  • Strongly correlated systems and solids
  • Biomolecular modeling and bioapplications

Published Papers (8 papers)

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Research

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Article
DFT Study of Si/Al Ratio and Confinement Effects on the Energetics and Vibrational Properties of some Aza-Aromatic Molecules Adsorbed on H-ZSM-5 Zeolite
Computation 2020, 8(3), 81; https://doi.org/10.3390/computation8030081 - 10 Sep 2020
Cited by 1 | Viewed by 873
Abstract
The Si/Al ratio and confinement effects of zeolite framework on energetics and vibrational frequencies of pyridine and 4,4′-bipyridine adsorbed on Brønsted acid sites in the straight channel of H-ZSM-5 are investigated by DFT calculations at the B3LYP and M06-2X+D3 levels. The straight channel [...] Read more.
The Si/Al ratio and confinement effects of zeolite framework on energetics and vibrational frequencies of pyridine and 4,4′-bipyridine adsorbed on Brønsted acid sites in the straight channel of H-ZSM-5 are investigated by DFT calculations at the B3LYP and M06-2X+D3 levels. The straight channel of H-ZSM-5 is simulated by a cluster of 32 tetrahedral centers covering the intersection between straight and zigzag channels. Pyridine and 4,4′-bipyridine adsorption at two different sites in the intersection (open region) and/or in the narrow region situated between two intersections (closed region) is studied. For two Si/Al ratios (31, 15), the ion pair complexes formed by proton transfer upon pyridine and 4,4′-bipyridine adsorption in the open region and for the first time in the closed region are characterized. Our results indicate: (i) the stability for all adsorption complexes is essentially governed by the dispersive van der Waals interactions and the open region is energetically more favorable than the closed region owing to the predominance of the dispersive interactions over the steric constraints exerted by the confinement effects; (ii) as the Al centers are sufficiently spaced apart, Si/Al ratio does not influence pyridine adsorption energy, but significantly affects the adsorption energies and the relative stability of 4,4′-bipyridine complexes; (iii) neither Si/Al ratio nor confinement significantly influence pyridine and 4,4′-bipyridine vibrational frequencies within their complexes. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Article
The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions
Computation 2019, 7(4), 68; https://doi.org/10.3390/computation7040068 - 26 Nov 2019
Cited by 5 | Viewed by 1214
Abstract
Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double-exciton state, a low lying excited state dominated by the doubly excited HOMO,HOMOLUMO,LUMO configuration, (where [...] Read more.
Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double-exciton state, a low lying excited state dominated by the doubly excited HOMO,HOMOLUMO,LUMO configuration, (where HOMO=highest occupied molecular orbital, LUMO=lowest unoccupied molecular orbital) which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory (TDDFT) based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of computed results is assessed considering diradical and multiradical descriptors, and the excited state wavefunction composition. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Article
The Role of the Reduced Laplacian Renormalization in the Kinetic Energy Functional Development
Computation 2019, 7(4), 65; https://doi.org/10.3390/computation7040065 - 12 Nov 2019
Cited by 7 | Viewed by 1043
Abstract
The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization methods, which avoid this divergence. We developed two different LLMGGA functionals, which [...] Read more.
The Laplacian of the electronic density diverges at the nuclear cusp, which complicates the development of Laplacian-level meta-GGA (LLMGGA) kinetic energy functionals for all-electron calculations. Here, we investigate some Laplacian renormalization methods, which avoid this divergence. We developed two different LLMGGA functionals, which improve the kinetic energy or the kinetic potential. We test these KE functionals in the context of Frozen-Density-Embedding (FDE), for a large palette of non-covalently interacting molecular systems. These functionals improve over the present state-of-the-art LLMGGA functionals for the FDE calculations. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Article
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems
Computation 2019, 7(4), 64; https://doi.org/10.3390/computation7040064 - 12 Nov 2019
Cited by 1 | Viewed by 1119
Abstract
An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic [...] Read more.
An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic contributions. These contributions are expressed as a series of irregular spherical harmonics times effective multipole moments and inverse multipole moments, including short-range terms. The problem is split into two steps. The first one consists of the partition/expansion of density accompanied by the computation of multipole moments, and its cost depends on the size of the basis set used in the computation of electron density within the Linear Combination of Atomic Orbitals framework. The second one is the actual computation of the electrostatic potential from the quantities calculated in the first step, and its cost depends on the number of computation points. For a precision in the electrostatic potential of six decimal figures, the algorithm leads to a dramatic reduction of the computation time with respect to the calculation from electron density matrix and integrals involving basis set functions. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Article
Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems
Computation 2019, 7(4), 59; https://doi.org/10.3390/computation7040059 - 13 Oct 2019
Cited by 1 | Viewed by 830
Abstract
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 well. A universal functional [...] Read more.
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 well. A universal functional valid for any excited state has been constructed. The excited-state Kohn–Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
Article
First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure
by and
Computation 2019, 7(4), 57; https://doi.org/10.3390/computation7040057 - 30 Sep 2019
Cited by 4 | Viewed by 1105
Abstract
A first-principles calculation program is used for investigating the structural, mechanical, and electronic properties of the cubic NiTi shape-memory alloy (SMA) with the B2 phase under high pressure. Physical parameters including dimensionless ratio, elastic constants, Young’s modulus, bulk modulus, shear modulus, ductile-brittle transition, [...] Read more.
A first-principles calculation program is used for investigating the structural, mechanical, and electronic properties of the cubic NiTi shape-memory alloy (SMA) with the B2 phase under high pressure. Physical parameters including dimensionless ratio, elastic constants, Young’s modulus, bulk modulus, shear modulus, ductile-brittle transition, elastic anisotropy, and Poisson’s ratio are computed under different pressures. Results indicate that high pressure enhances the ability to resist volume deformation along with the ductility and metallic bonds, but the biggest resistances to elastic and shear deformation occur at P = 35   GPa for the B2-phase NiTi SMA. Meanwhile, the strong anisotropy produced by the high pressure will motivate the cross-slip process of screw dislocations, thereby improving the plasticity of the B2-phase NiTi SMA. Additionally, the results of the density of states (DOS) reveal that the B2-phase NiTi SMA is essentially characterized by the metallicity, and it is hard to induce the structural phase transition for the B2-phase NiTi SMA under high pressure, which provides valuable guidance for designing and applying the NiTi SMA under high pressure. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Article
Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint
Computation 2019, 7(3), 52; https://doi.org/10.3390/computation7030052 - 14 Sep 2019
Cited by 2 | Viewed by 970
Abstract
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides. Determination of active sites for the molecules was achieved by resorting to [...] Read more.
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides. Determination of active sites for the molecules was achieved by resorting to some descriptors within Molecular Electron Density Theory (MEDT) such as Fukui functions. The pKas of the six studied peptides were established using a proposed relationship between this property and calculated chemical hardness. The drug likenesses and bioactivity properties of the peptides considered in this study were obtained by resorting to a homology model by comparison with the bioactivity of related molecules in their interaction with different receptors. With the object of analyzing the concept of drug repurposing, a study of potential AGE-inhibition abilities of Seragamides peptides was pursued by comparison with well-known drugs that are already available as pharmaceuticals. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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Review

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Review
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Computation 2019, 7(4), 62; https://doi.org/10.3390/computation7040062 - 03 Nov 2019
Cited by 2 | Viewed by 1222
Abstract
We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even [...] Read more.
We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions. Full article
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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