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Computational Material Science
The role of computers in our daily live has changed the way we do material science. The growth of computer power and the effort put into improving software and hardware have created a positive scene for using a good set of theories to describe, characterize and predict the properties of materials. Our department is participating in such endeavours and we are undertaking many different efforts to increase our understanding of materials. In particular, we have been involved in implementing and using Density Functional Theory (DFT), Time Dependent Density Functional Theory (TDDFT) and many particle approaches (GW or Bethe-Salpeter), which are the methods most often used to describe any material. Our experience goes from crystalline systems, amorphous and glasses to different types of nanostructures. Routinely, we perform computational materials characterizations, such as determining the electronic, optical, elastic, vibrational and magnetic properties, based on these theories.
The role of computers in our daily live has changed the way we do material science. The growth of computer power and the effort put into improving software and hardware have created a positive scene for using a good set of theories to describe, characterize and predict the properties of materials. Our department is participating in such endeavours and we are undertaking many different efforts to increase our understanding of materials. In particular, we have been involved in implementing and using Density Functional Theory (DFT), Time Dependent Density Functional Theory (TDDFT) and many particle approaches (GW or Bethe-Salpeter), which are the methods most often used to describe any material. Our experience goes from crystalline systems, amorphous and glasses to different types of nanostructures. Routinely, we perform computational materials characterizations, such as determining the electronic, optical, elastic, vibrational and magnetic properties, based on these theories.
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Logan Lang,Pedram Tavadze, Andres Tellez,Eric Bousquet,He Xu,Francisco Munoz, Nicolas Vasquez,Uthpala Herath,Aldo H. Romero
COMPUTER PHYSICS COMMUNICATIONS (2024): 109063
José D. Mella, Muralidhar Nalabothula,Francisco Muñoz,Karin M. Rabe,Ludger Wirtz,Sobhit Singh,Aldo H. Romero
npj 2D Materials and Applicationsno. 1 (2024): 1-8
Meghan Prusinowski,Pedram Tavadze, Zachary Andrews,Logan Lang, Divyanjali Pulivendhan,Cedric Neumann,Aldo H. Romero,Tatiana Trejos
JOURNAL OF FORENSIC SCIENCESno. 2 (2024): 498-514
NPJ COMPUTATIONAL MATERIALSno. 1 (2024): 1-10
arxiv(2024)
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arxiv(2023)
PHYSICAL REVIEW Bno. 20 (2023)
Margaret M. M. Brown,Ricardo Ruvalcaba,Katherine M. M. Burzynski,Derek Winner,Krishnamurthy Mahalingam,Venkata S. S. Puli, Ryan P. P. Laing, Tobin C. C. Muratore, Jeff L. L. Brown,Kurt G. G. Eyink,Said Elhamri,Aldo H. H. Romero,
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