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Showing 1 to 20 of 20 for “"Hybrid functional"”.
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Automated Bandgap Correction in Double Perovskites: An Active Learning Framework Using Hybrid Functional Density Functional Theory and Delta Machine Learning
… structure methods alone. Semilocal Density Functional Theory (DFT) methods, such as PBE, are computationally efficient and thus useful for performing large scale screening. However, they systematically underestimate band gaps and become less reliable as the metal-nonmetal boundary is …
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On Quantitative Modeling and Simulation of Biological Systems: An Open-Source Approach Using Biological Networks and Rule-Based Transformation to Hybrid Functional Petri Nets
… nets has been extended with various concepts and hybrid functional Petri nets (HFPN) are suitable to represent quantitative systems as occurring in systems biology applications cases. For the temporal analysis of a model, the generation of comprehensible simulation results strictly complying with …
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Aplicação do método dos elementos finitos a problemas planos da mecânica de fratura
… the stress intensity factors. In doing so a hybrid displacement finite element model is used. The fundamental concepts and theories of Fracture Mechanics are presented, firstly. Then, a hybrid functional, in which the displacements in the interior and on the boundary of the elements are …
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First principles calculations on ZnO non-equilibrium phase
… phase, first principles approaches such as DFT, hybrid functional and the GW approximation have been studied and applied. The lattice constant has been obtained by performing full relaxation within the DFT approximation. With the DFT optimized structure, we calculated the band structures and band …
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Gradient-Based Optimization of ReaxFF Parameters Using Pytorch for the Study of Silica Precipitation
… parameters is a challenge due to the complex functional form of the potential. Several techniques have been proposed to solve this problem, such as evolutionary algorithms, Monte Carlo methods, and simulated annealing. The stochastic nature of these methods requires millions of error …
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Dynamic Analysis of Interfacial Cracks in Composite Laminates
… of interfacial cracks is derived, and a hybrid finite element method is successfully developed for this problem. Both the cases of open and closed cracks are considered. An integral transform, the Wiener-Hopf technique, and an asymptotic theory have been used for deriving the orders of …
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Postbuckling Analysis of Delaminated Composite Plates Under Compression (Composite Laminates)
… crack stability study. A rotational, singular hybrid finite element approach is taken for studying crack-tip stresses during postbuckling. Formulation of the element stiffness matrix is based on the assumption of small strain, large rotation and the recently developed laminate elasticity …
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Wannier Functions and Their Role in Improving Density Functional Approximations
<p>Density functional theory has proven to be an invaluable tool for modeling matter and chemistry . This can be seen from the fact that density functional theory papers are far and away the most cited theory from the physical sciences. While density functional theory excels at predicting total …
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DESCRIPTION OF POLARONS IN LAYERED TRANSITION METAL OXIDES USING THE r2SCAN DENSITY FUNCTIONAL WITH FULLY NONLOCAL CORRECTIONS AND EFFECT OF STRAIN ON THE BAND GAP OF MONOLAYER MOLYBDENUM DISULFIDE
… influence their properties and enhance functionality. Hybrid functionals like HSE06, though effective for describing defects, face challenges in geometry optimization for large supercells. The r2SCAN+rVV10+U+Ud method provides a computationally efficient alternative. By selecting …
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Assessment of Mental Workload by EEG+fNIRS
… measurements. We studied the capability of a Hybrid functional neuroimaging technique to quantify human MWL. We have used electroencephalography (EEG) and functional near-infrared spectroscopy (fNIRS) as the imaging modalities with seventeen healthy subjects performing the letter n-back task, …
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Correcting the Self-Interaction Error of Approximate Density Functionals
Common density functional approximations (DFAs) for the exchange-correlation energy suffer from self-interaction error (SIE), which is believed to be the cause of many of the failures of these approximations, such as poor description of charge transfer and transition states of chemical reactions. …
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DFT calculations for cadmium telluride (CdTe)
… in 2017, is a simulation tool that uses Density Functional Theory (DFT) for atomistic-scale modelling of nanostructures. In this work, QuantumATK was used to predict the structural properties of bulk CdTe. Different exchange-correlation (XC) functionals were used to perform the calculations. …
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Theoretical study of nanocrystals and other functional nanostructures of silicon and alternative group - 14 elements
… The majority of this work is based in density functional theory (DFT), both ground state and time-depended, using in most cases the hybrid functional of Becke, Lee, Parr and Yang (B3LYP), and in several places the PBE and PBE0 functionals. A limited number of calculations was performed with …
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Computational studies of solid state materials for practical applications
… within the microstructure of the alloy. Density functional theory (DFT) was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results …
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Advanced simulations of cross-linked thermoset and conjugated polymers for multifunctional applications
… molecular dynamics (CG-MD), density functional theory (DFT), and machine learning (ML) to investigate and optimize cross-linked thermosets and conjugated polymers (CPs). The first part of this study utilizes CG-MD simulations to explore how cross-link density (c) and additive content …
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Predictive simulation and design of III-V heterostructures for light emission and detection
… empirical - based respectively on density functional theory (DFT) and the k·p method – calculations to analyse and optimise III-V semiconductor heterostructures for light emission and detection. III-V superlattices (SLs) have attracted significant interest for emission and detection at …
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The Electronic and Vibrational Spectroscopy of Matrix-Isolated Phthalocyanines – Experiment and Theory
… from large basis set ab initio density functional theory (DFT) calculations, allow identification of the in-plane (IP) bending mode of H2Pc at 1045 cm-1 and the out-of-plane (OP) bending mode at 765 cm-1. The antisymmetric N-H stretching mode observed at ~3310 cm-1 in low temperature …
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Methods for Accurately Modeling Complex Materials
… systems with real world interest: screened hybrid density functional theory (DFT) used for accurate treatment of band gaps in semiconductors, spin density functional theory with the inclusion of spin-orbit interaction to model nanomagnetic systems, and novel empirical potentials that …
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Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory
Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs). The continuous scaling of CMOS has brought the Si MOSFET to its physical technology limit and the …
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The Electronic and Vibrational Spectroscopy of Metal Phthalocyanines and Metal Phthalocyanine Chlorides Isolated in Low Temperature Solids
… from large basis set ab initio density functional theory (DFT) calculations allow for mode assignments to be made. The most intense bands in the spectra correspond to A2u (A1) and Eu (E) modes associated with out-of-plane and in-plane motions of the macrocycle and hydrogens of MgPc …