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Lattice reduction in two dimensions: the black vectors are the given basis for the lattice (represented by blue dots), the red vectors are the reduced basis. In mathematics, the goal of lattice basis reduction is to find a basis with short, nearly orthogonal vectors when given an integer lattice basis as input. This is realized using different ...
A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions.The development of such software packages is a research topic of cheminformatics.
In either case, one needs to choose the three lattice vectors a 1, a 2, and a 3 that define the unit cell (note that the conventional unit cell may be larger than the primitive cell of the Bravais lattice, as the examples below illustrate). Given these, the three primitive reciprocal lattice vectors are also determined (denoted b 1, b 2, and b 3).
This angle may be calculated from the dot product of the two vectors, defined as a ⋅ b = ‖ a ‖ ‖ b ‖ cos θ where ‖ a ‖ denotes the length of vector a. As shown in the diagram, the dot product here is –1 and the length of each vector is √ 3, so that cos θ = – 1 / 3 and the tetrahedral bond angle θ = arccos ...
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method. [ 1 ] [ 2 ] [ 3 ]
The application of quantum mechanics to chemistry is known as quantum chemistry. Quantum mechanics can also provide quantitative insight into ionic and covalent bonding processes by explicitly showing which molecules are energetically favorable to which others and the magnitudes of the energies involved. [1]
Reciprocal space (also called k-space) provides a way to visualize the results of the Fourier transform of a spatial function. It is similar in role to the frequency domain arising from the Fourier transform of a time dependent function; reciprocal space is a space over which the Fourier transform of a spatial function is represented at spatial frequencies or wavevectors of plane waves of the ...