Recent Developments and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Vol. 4 . Edited by J. M. Seminario. Elsevier:  Amsterdam, 1996, xxiv + 838 pp. List price $409.50. ISBN 0-444-82404-9.

1997 ◽  
Vol 37 (6) ◽  
pp. 1206-1206 ◽  
Author(s):  
Mikhail Glukhovtsev
Keyword(s):  
Density Functional Theory ◽  
Computational Chemistry ◽  
Density Functional ◽  
List Price ◽  
Functional Theory ◽  
Recent Developments

RECENT ADVANCES IN ELECTRONIC STRUCTURE THEORY

2002 ◽  
Vol 01 (01) ◽  
pp. 109-136 ◽  
Author(s):  
TAKAHITO NAKAJIMA ◽  
TAKAO TSUNEDA ◽  
HARUYUKI NAKANO ◽  
KIMIHIKO HIRAO
Keyword(s):  
Computational Chemistry ◽  
Density Functional ◽  
Relativistic Effects ◽  
Molecular Theory ◽  
Structure Theory ◽  
Functional Theory ◽  
Molecular Systems ◽  
Chemistry Research ◽  
Ab Initio Theory ◽  
Recent Developments

Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, which can be studied accurately using molecular theory is increasing very rapidly. Theoretical chemistry has opened up a world of new possibilities. It can treat real systems with predictable accuracy. Computational chemistry is becoming an integral part of chemistry research. Theory can now make very significant contribution to chemistry. This review will focus on our recent developments in the theoretical and computational methodology for the study of molecular structure and molecular interactions. We are aiming at developing accurate molecular theory on systems containing hundreds of atoms. We continue our research in the following three directions: (i) development of new ab initio theory, particularly multireference-based perturbation theory, (ii) development of exchange and correlation functionals in density functional theory, and (iii) development of molecular theory including relativistic effects. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new algorithms and would like to share this enthusiasm with readers.

scholarly journals Recent developments in libxc — A comprehensive library of functionals for density functional theory

SoftwareX ◽  
2018 ◽  
Vol 7 ◽  
pp. 1-5 ◽  
Author(s):  
Susi Lehtola ◽  
Conrad Steigemann ◽  
Micael J.T. Oliveira ◽  
Miguel A.L. Marques
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Recent Developments

scholarly journals Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons

2021 ◽  
Author(s):  
Muhammad Aamir Iqbal ◽  
Naila Ashraf ◽  
Wajeehah Shahid ◽  
Deeba Afzal ◽  
Faryal Idrees ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Configuration ◽  
Theoretical Background ◽  
Many Body ◽  
Functional Theory ◽  
New Horizons ◽  
Exchange Correlation ◽  
Recent Developments ◽  
Mechanical Tool

Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for investigating various aspects of matter. The research in this field ranges from the development of novel analytical approaches focused on the design of precise exchange-correlation functionals to the use of this technique to predict the molecular and electronic configuration of atoms, molecules, complexes, and solids in both gas and solution phases. The history to DFT’s success is the quest for the exchange-correlation functional, which utilizes density to represent advanced many-body phenomena inside one element formalism. If a precise exchange-correlation functional is applied, it may correctly describe the quantum nature of matter. The estimated character of the exchange-correlation functional is the basis for DFT implementation success or failure. Hohenberg-Kohn established that every characteristic of a system in ground state is a unique functional of its density, laying the foundation for DFT, which is being utilized to explore the novelty of materials. This chapter is aimed to present an overview of DFT by explaining the theoretical background, commonly used approximations as well as their recent developments and challenges faced along-with new horizons.

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