Zobrazeno 1 - 10
of 180
pro vyhledávání: '"Gulans A"'
Autor:
Azizi, Maryam, Delesma, Francisco A., Giantomassi, Matteo, Zavickis, Davis, Kuisma, Mikael, Thyghesen, Kristian, Golze, Dorothea, Buccheri, Alexander, Zhang, Min-Ye, Rinke, Patrick, Draxl, Claudia, Gulans, Andris, Gonze, Xavier
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT) calculation ar
Externí odkaz:
http://arxiv.org/abs/2411.19701
Autor:
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Uzulis, Janis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 728 (2024)
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the description of ele
Externí odkaz:
http://arxiv.org/abs/2310.02149
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic calculation
Externí odkaz:
http://arxiv.org/abs/2306.02965
Autor:
Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials scien
Externí odkaz:
http://arxiv.org/abs/2209.12747
Autor:
Gulans, Andris, Draxl, Claudia
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our results represe
Externí odkaz:
http://arxiv.org/abs/2204.02751
Autor:
Užulis, Jānis, Gulans, Andris
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different types of exc
Externí odkaz:
http://arxiv.org/abs/2202.00647
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this property
Externí odkaz:
http://arxiv.org/abs/2201.10914
Autor:
Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M., Gulans, Andris, Hofmann, Oliver T., Jacobsen, Karsten W., Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only re
Externí odkaz:
http://arxiv.org/abs/2008.10402
Publikováno v:
Electron. Struct. 2, 037001 (2020)
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and further improvem
Externí odkaz:
http://arxiv.org/abs/2003.13533
Publikováno v:
Phys. Rev. Materials 4, 116001 (2020)
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory calculations t
Externí odkaz:
http://arxiv.org/abs/1911.12165