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Materials Database from All-electron Hybrid Functional DFT Calculations [PDF]

Scientific Data
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient approximation (GGA) for
Akhil S. Nair, Lucas Foppa, Matthias Scheffler   +2 more
doaj   +2 more sources

Electrochemical and Optical Experiments and DFT Calculations of 1,4,6,8-Tetrakis((<i>E</i>)-2-(thiophen-2-yl)vinyl)azulene. [PDF]

Molecules
Musina Borsaru C, Brotea AG, Cristea M, Stanciu G, Stefaniu A, Ungureanu EM.   +5 more
europepmc   +3 more sources

Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory [PDF]

Journal of Chemistry Letters, 2020
The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the ...
maedeh kamel, kamal Mohammadifard
doaj   +1 more source

A density-functional-theory-based and machine-learning-accelerated hybrid method for intricate system catalysis

Materials Reports: Energy, 2021
Being progressively applied in the design of highly active catalysts for energy devices, machine learning (ML) technology has shown attractive ability of dramatically reducing the computational cost of the traditional density functional theory (DFT ...
Xuhao Wan, Zhaofu Zhang, Wei Yu, Yuzheng Guo   +3 more
doaj   +1 more source

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

Frontiers in Chemistry, 2020
Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations.
Zhaolong Luo, Xinming Qin, Lingyun Wan, Wei Hu, Jinlong Yang   +4 more
doaj   +1 more source

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

Pharmaceutics, 2020
In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs ...
Anna Helena Mazurek, Łukasz Szeleszczuk, Dariusz Maciej Pisklak   +2 more
doaj   +1 more source

Multi‐Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport

Advanced Science, 2020
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first‐principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial
Juho Lee, Han Seul Kim, Yong‐Hoon Kim
doaj   +1 more source

DFT calculations of Cu doped TiO2 ferromagnetic study [PDF]

E3S Web of Conferences, 2023
There is still some controversy about the room-temperature ferromagnetism generated by transition metal-doped TiO2 and its magnetic generation. In this paper, the samples with different doping ratio were prepared to verify the magnetism of doped TiO2 ...
Wu Biao, Wu Jiang
doaj   +1 more source

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

npj Computational Materials, 2023
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with
Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, Geoffroy Hautier   +12 more
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Dirac Cone Formation in Single-Component Molecular Conductors Based on Metal Dithiolene Complexes

Magnetochemistry, 2023
Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in the ...
Reizo Kato, Takao Tsumuraya
doaj   +1 more source