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Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Describing chemical reactivity with frontier molecular orbitalets
Locality in physical space is critical in understanding chemical reactivity in the analysis of
various phenomena and processes in chemistry, biology, and materials science, as …
various phenomena and processes in chemistry, biology, and materials science, as …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
The SIESTA method for ab initio order-Nmaterials simulation
We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
Maximally localized generalized Wannier functions for composite energy bands
We discuss a method for determining the optimally localized set of generalized Wannier
functions associated with a set of Bloch bands in a crystalline solid. By “generalized Wannier …
functions associated with a set of Bloch bands in a crystalline solid. By “generalized Wannier …
[ספר][B] Ab initio molecular dynamics: basic theory and advanced methods
D Marx, J Hutter - 2009 - books.google.com
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …
complex molecular systems and processes, including chemical reactions, by unifying …
A hybrid Gaussian and plane wave density functional scheme
A density functional theory-based algorithm for periodic and non-periodic ab initio
calculations is presented. This scheme uses pseudopotentials in order to integrate out the …
calculations is presented. This scheme uses pseudopotentials in order to integrate out the …
Self-consistent order- density-functional calculations for very large systems
We present a method to perform fully self-consistent density-functional calculations that
scales linearly with the system size and which is well suited for very large systems. It uses …
scales linearly with the system size and which is well suited for very large systems. It uses …
[ספר][B] Computational Electronics: semiclassical and quantum device modeling and simulation
D Vasileska, SM Goodnick, G Klimeck - 2017 - books.google.com
Starting with the simplest semiclassical approaches and ending with the description of
complex fully quantum-mechanical methods for quantum transport analysis of state-of-the …
complex fully quantum-mechanical methods for quantum transport analysis of state-of-the …