Resultados da pesquisa
Catálogo de Publicações - Todos
- A mostrar 1 - 1 resultados de 1
-
1
Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
Publicaçãopor Reascos, LeanderOutros Autores: Carneiro, Fábio; Pereira, André,; Castro, Nuno Filipe; Ribeiro, R. M.Density functional calculation of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.
Ferramentas de pesquisa:
Filtros
Page will reload when a filter is selected or excluded.- Concurso de Projetos IC&DT em Todos os Domínios Científicos 1 results 1
- Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Base 1 results 1
- Concurso para Atribuição do Estatuto e Financiamento de Laboratórios Associados (LA) 1 results 1
- SGA-RIA 1 results 1