Open access peer-reviewed Edited Volume

Density Functional Theory Calculations

Sergio Ricardo De Lazaro

Ponta Grossa State University


Luis Henrique Da Silveira Lacerda

Ponta Grossa State University

Renan Augusto Pontes Ribeiro

Federal University of São Carlos


Density functional theory Structural properties Quantum modeling using DFT Quantum methods Optical properties Surface in oxides Molecular dynamics Field force Large-scale dynamics DFT and oxides under pressure Equation of state Phase transition

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About the book

Density Functional Theory (DFT) has been applied for at last 20 years in several simulation levels for investigation of atomic and molecular dynamics, and so enlarging the computational chemistry area. We can say that DFT is a great advance for electronic and structural simulations, both for molecules and solids. The main point of such success is the implementation of electronic density as a source of information used to calculate molecular properties, including the wave function as described by Schrödinger equation. However, this change of paradigm had two consequences: the discovery of functionals is strongly associated with the relationship between total energy and electronic density, and the big problem is to know a single functional for any discrete or solid system. Even though DFT is incomplete because the functional is not described completely, it has reached a large number of peer-reviewed manuscripts during the last decades, however the application in the area of material chemistry is very recent. By searching such manuscripts in several databases, we can find the number of 339,990 manuscripts on DFT calculations; 212,079 manuscripts in the last 10 years, and 133,153 in the last 5 years. More specifically, the number of manuscripts on DFT calculations in material chemistry is close to a total of 96,770, and in the last 10 years near 60,702 (62.7%) manuscripts were published, whereas from these last manuscripts 43,074 (44.5%) were published in the last 5 years; all manuscripts are from the peer-reviewed category. Therefore, it is very clear that DFT calculations have been extensively applied in material chemistry in the very recent years; obviously, this connection between DFT calculations and materials applications is a great future promise for scientific development in this incredible research field with an enormous potential to change the world. For this reason, it is very important to implement computational analysis based on DFT for a wide range of materials properties, from structure to magnetic properties, and so on. The purpose of this book is show a set of recent computational tools applied from DFT formalism in important areas of material chemistry.

Publishing process

Book initiated and editor appointed

Date completed: August 8th 2019

Applications to edit the book are assessed and a suitable editor is selected, at which point the process begins.

Chapter proposals submitted and reviewed

Deadline Extended: Open for Submissions

Potential authors submit chapter proposals ready for review by the academic editor and our publishing review team.

Approved chapters written in full and submitted

Deadline for full chapters: October 28th 2019

Once approved by the academic editor and publishing review team, chapters are written and submitted according to pre-agreed parameters

Full chapters peer reviewed

Review results due: January 16th 2020

Full chapter manuscripts are screened for plagiarism and undergo a Main Editor Peer Review. Results are sent to authors within 30 days of submission, with suggestions for rounds of revisions.

Book compiled, published and promoted

Expected publication date: March 16th 2020

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About the editor

Sergio Ricardo De Lazaro

Ponta Grossa State University

Sergio Ricardo de Lazaro was born in 1977 and is from Piracicaba, São Paulo, Brazil. He attended public school until the second year of high school and his last year in private school. He is married and has two daughters, and lives in Ponta Grossa, Paraná, Brazil. He holds a PhD in chemistry and has international experience from sandwich doctorate in Spain and publications with researchers in other countries. All his research training was intensely linked to Prof. Elson Longo, a world reference in the area of materials chemistry and application of simulation in materials. His main line of research is directed to the area of materials chemistry, however he also performs research at the molecular level, always using density functional theory (DFT). Currently, he is Full Professor at the Department of Chemistry of the State University of Ponta Grossa (UEPG) in Paraná. Several of his works have been published in scientific journals very well recognized internationally. He acts as reviewer of manuscripts in more than ten international journals. (

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