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GPAW: open Python package for electronic-structure calculations
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave …
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh, Andrew Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Schäfer, Elvar Örn Jónsson, Eric D. Hermes, Fredrik Andreas Nilsson, Georg Kastlunger, Gianluca Levi, Hannes Jónsson, Hannu Häkkinen, Jakub Fojt, Jiban Kangsabanik, Joachim Sødequist, Jouko Lehtomäki, Julian Heske, Jussi Enkovaara, Kirsten Trøstrup Winther, Marcin Dulak, Marko M. Melander, Martin Ovesen, Martti Louhivuori, Michael Walter, Morten Gjerding, Olga Lopez-Acevedo, Paul Erhart, Robert Warmbier, Rolf Würdemann, Sami Kaappa, Simone Latini, Tara Maria Boland, Thomas Bligaard, Thorbjørn Skovhus, Toma Susi, Tristan Maxson, Tuomas Rossi, Xi Chen, Yorick Leonard A. Schmerwitz, Jakob Schiøtz, Thomas Olsen, Karsten Wedel Jacobsen, Kristian Sommer Thygesen
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Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States
A strategy is presented for variational orbital optimization in time-independent calculations of excited electronic states. The …
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Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic …
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Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer
Photochemical reactions in solution are governed by a complex interplay between transient intramolecular electronic and nuclear …
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Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the …
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Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires …
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Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach …
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially …
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Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real …
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On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques
Understanding how the structure of carbonaceous materials changes upon oxidation at mild temperature as a function of the graphitic …
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