Results 211 to 220 of about 156,250 (254)
Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion
Advanced Engineering Materials, EarlyView.Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello +7 more
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Advanced Engineering Materials, EarlyView.This work shows that the mechanical performance of multimaterial digital light processing (DLP) printed thermoset composites is governed by resin compatibility and interfacial design rather than spatial patterning alone. Brittle and ductile resin combinations produced premature interfacial failure, while graded interfaces and mechanically compatible ...
Ahmed M. H. Ibrahim +3 more
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Comparison of Triply Periodic Minimal Surface Energy Absorbers Under Uniaxial Compressive Loading
Advanced Engineering Materials, EarlyView.This study investigates LCD 3D printed Triply Periodic Minimal Surface (TPMS) structures as mechanical energy absorbers. By comparing various base designs and layered combinations under uniaxial compression, it identifies that a Diamond‐Gyroid sandwich structure offers superior performance.
Sergej Grednev +2 more
wiley +1 more source
Density-functional theory for time-dependent systems
Physical Review A, 1987 The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev. A 31, 2682 (1985)] are addressed, within the imposition of natural boundary conditions of vanishing density and potential at infinity.
, Dhara, , Ghosh
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Ultrasoft pseudopotentials in time-dependent density-functional theory
The Journal of Chemical Physics, 2007We describe an efficient formulation allowing the use of ultrasoft pseudopotentials (USPPs) in plane wave based time-dependent density-functional theory. The practical steps required to implement USPP functionality within real time propagation schemes and linear-response schemes based on Lanczos algorithms are provided.
Walker, B, Gebauer, R
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General excitations in time-dependent density functional theory
The Journal of Chemical Physics, 2007 A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state. The proposed approach combines generalized orbital excitation operators designed to generate excited states which have well-defined multiplicities ...
Olav, Vahtras, Zilvinas, Rinkevicius
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Relativistic time-dependent density functional theories
Chemical Society Reviews, 2018The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.
Wenjian Liu, Yunlong Xiao
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Pseudospectral time-dependent density functional theory
The Journal of Chemical Physics, 2008Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Chaehyuk, Ko +4 more
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Memory in Time-Dependent Density Functional Theory
Physical Review Letters, 2002Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T, Maitra +2 more
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