Rickard Armiento's Publications

Publication lists on external services

Orcid, ResearcherID, Google Scholar, Microsoft Academic, ResearchGate, Scopus, Academi.edu

Many of my papers are available as open-access here: Diva

Journal Articles

1. On the challenge to improve the density response with unusual gradient approximations

Julian Garhammer, Fabian Hofmann, Rickard Armiento, and Stephan Kümmel, Eur. Phys. J. B 91, 159 (2018).

2. First principles predictions of magneto-optical data for semiconductor point defect identification: the case of divacancy defects in 4H–SiC

Joel Davidsson, Viktor Ivády, Rickard Armiento, N. T. Son, Adam Gali, and Igor A. Abrikosov, New J. Phys. 20, 023035 (2018).

3. Theoretical study of phase stability, crystal and electronic structure of MeMgN₂ (Me = Ti, Zr, Hf) compounds

M. A. Gharavi, R. Armiento, B. Alling, and P. Eklund, J Mater Sci 53, 4294 (2018).

4. Animation of crack propagation by means of an extended multi-body solver for the material point method

Joel Wretborn, Rickard Armiento, and Ken Museth, Computers & Graphics 69, 131 (2017).

5. Challenges for semilocal density functionals with asymptotically nonvanishing potentials

Thilo Aschebrock, Rickard Armiento, and Stephan Kümmel, Phys. Rev. B 96, 075140 (2017).

6. Orbital nodal surfaces: Topological challenges for density functionals

Thilo Aschebrock, Rickard Armiento, and Stephan Kümmel, Phys. Rev. B 95, 245118 (2017).

7. Changes in work function due to NO₂ adsorption on monolayer and bilayer epitaxial graphene on SiC(0001)

Nuala M. Caffrey, Rickard Armiento, Rositsa Yakimova, and Igor A. Abrikosov, Phys. Rev. B 94, 205411 (2016).

8. Energetics of the AK13 semilocal Kohn-Sham exchange energy functional

A. Lindmaa and R. Armiento, Phys. Rev. B 94, 155143 (2016).

9. Strong piezoelectric response in stable TiZnN₂, ZrZnN₂, and HfZnN₂ found by ab initio high-throughput approach

C. Tholander, C. B. A. Andersson, R. Armiento, F. Tasnádi, and B. Alling, Journal of Applied Physics 120, 225102 (2016).

10. Structural and electronic properties of Li-intercalated graphene on SiC(0001)

Nuala M. Caffrey, Leif I. Johansson, Chao Xia, Rickard Armiento, Igor A. Abrikosov, and Chariya Jacobi, Phys. Rev. B 93, 195421 (2016).

11. Crystal structure representations for machine learning models of formation energies

Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, and Rickard Armiento, Int. J. Quantum Chem. 115, 1094 (2015).

12. A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M¹_1–xM²_xB₂ alloys with AlB₂ type structure

B. Alling, H. Högberg, R. Armiento, J. Rosen, and L. Hultman, Scientific Reports 5, 9888 (2015).

13. Charge neutrality in epitaxial graphene on $6H$-SiC(0001) via nitrogen intercalation

Nuala M. Caffrey, Rickard Armiento, Rositsa Yakimova, and Igor A. Abrikosov, Phys. Rev. B 92, 081409 (2015).

14. Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional

Vojtěch Vlček, Gerd Steinle-Neumann, Linn Leppert, Rickard Armiento, and Stephan Kümmel, Phys. Rev. B 91, 035107 (2015).

15. Multiple π-bands and Bernal stacking of multilayer graphene on C-face SiC, revealed by nano-Angle Resolved Photoemission

Leif I. Johansson, Rickard Armiento, Jose Avila, Chao Xia, Stephan Lorcy, I. A. Abrikosov, M. C. Asensio, and C. Virojanadara, Scientific Reports 4, 4157 (2014).

16. Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas

A. Lindmaa, A. E. Mattsson, and R. Armiento, Phys. Rev. B 90, 075139 (2014).

17. Theoretical unification of hybrid-DFT and DFT + U methods for the treatment of localized orbitals

Viktor Ivády, Rickard Armiento, Krisztián Szász, Erik Janzén, Adam Gali, and Igor A. Abrikosov, Phys. Rev. B 90, 035146 (2014).

18. Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives

Andreas Karolewski, Rickard Armiento, and Stephan Kümmel, Phys. Rev. A 88, 052519 (2013).

19. Low intensity conduction states in FeS₂: implications for absorption, open-circuit voltage and surface recombination

P. Lazić, R. Armiento, F. W. Herbert, R. Chakraborty, R. Sun, M. K. Y. Chan, K. Hartman, T. Buonassisi, B. Yildiz, and G Ceder, J. Phys.: Condens. Matter 25, 465801 (2013).

20. Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013).

21. Machine Learning Energies of 2 Million Elpasolite (ABC₂D₆)$ Crystals

Felix A. Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, and Rickard Armiento, Phys. Rev. Lett. 117, 135502 (2016).

22. Band structure engineering through orbital interaction for enhanced thermoelectric power factor

Hong Zhu, Wenhao Sun, Rickard Armiento, Predrag Lazic, and Gerbrand Ceder, Applied Physics Letters 104, 082107 (2014).

23. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

R. Armiento, B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder, Phys. Rev. B 89, 134103 (2014).

24. Using the electron localization function to correct for confinement physics in semi-local density functional theory

Feng Hao, Rickard Armiento, and Ann E. Mattsson, The Journal of Chemical Physics 140, 18A536 (2014).

25. Strategies for h-Adaptive Refinement for a Finite Element Treatment of Harmonic Oscillator Schrödinger Eigenproblem

T. D Young and R Armiento, Communications in Theoretical Physics 53, 1017 (2010).

26. The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond

Ann E. Mattsson and Rickard Armiento, International Journal of Quantum Chemistry 110, 2274 (2010).

27. Screening for high-performance piezoelectrics using high-throughput density functional theory

R. Armiento, B. Kozinsky, M. Fornari, and G. Ceder, Physical Review B 84, (2011).

28. Subsystem functionals and the missing ingredient of confinement physics in density functionals

Feng Hao, Rickard Armiento, and Ann E. Mattsson, Phys. Rev. B 82, 115103 (2010).

29. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

V. L. Chevrier, S. P. Ong, R. Armiento, M. K. Y. Chan, and G. Ceder, Phys. Rev. B 82, 075122 (2010).

30. How to Tell an Atom from an Electron Gas: A Semi-Local Index of Density Inhomogenity

John P. Perdew, Jianmin Tao, and Rickard Armiento, Acta Physica et Chimica Debrecina 36, 25 (2003).

31. Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

R. Armiento, S. Kümmel, and T. Körzdörfer, Phys. Rev. B 77, 165106 (2008).

32. Electronic surface error in the Si interstitial formation energy

Ann E. Mattsson, Ryan R. Wixom, and Rickard Armiento, Phys. Rev. B 77, 155211 (2008).

33. Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations

T. R. Mattsson, N. Sandberg, R. Armiento, and A. E. Mattsson, Phys. Rev. B 80, 224104 (2009).

34. Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

Adi Makmal, Rickard Armiento, Eberhard Engel, Leeor Kronik, and Stephan Kümmel, Phys. Rev. B 80, 161204 (2009).

35. Alternative separation of exchange and correlation in density-functional theory

R. Armiento and A. E. Mattsson, Phys. Rev. B 68, 245120 (2003).

36. Comment on "Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces"

A. E. Mattsson, R. Armiento, and T. R. Mattsson, Phys. Rev. Lett. 101, 239701 (2008).

37. Functional designed to include surface effects in self-consistent density functional theory

R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).

38. Implementing and testing the AM05 spin density functional

A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).

39. Nonequivalence of the generalized gradient approximations PBE and PW91

A. E. Mattsson, R. Armiento, P. A. Schultz, and T. R. Mattsson, Phys. Rev. B 73, 195123 (2006).

40. Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

A. Karolewski, R. Armiento, and S. Kümmel, Journal of Chemical Theory and Computation 5, 712 (2009).

41. Subsystem functionals in density-functional theory: Investigating the exchange energy per particle

R. Armiento and A. E. Mattsson, Phys. Rev. B 66, 165117 (2002).

42. The AM05 density functional applied to solids

A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008).

Conference Papers

1. Calculating the Response of Molecular Chains with Semi-Local Density Functional Theory

R. Armiento, in COMPUTATIONAL METHODS IN MODERN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures Presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008), edited by G. Maroulis and T. E. Simos (AIP, Heraklion, Crete (Greece), 2009), pp. 98–107.

Book Sections

1. Big Semantic Data Processing in the Materials Design Domain

Patrick Lambrix, Rickard Armiento, Anna Delin, and Huanyu Li, in Encyclopedia of Big Data Technologies (Springer, Cham, 2018), pp. 1–8.DOI: 10.1007/978-3-319-63962-8_293-1

Theses

1. Density Functional Theory for Systems with Electronic Edges

Rickard Armiento, Density Functional Theory for Systems with Electronic Edges, 2000.Graduation thesis for the degree of Master of Science from the School of Engineering Physics, Royal Institute of Technology, ISBN:91-7170-528-4. See important errata.

2. The Many-Electron Energy in Density Functional Theory, From Exchange-Correlation Functional Design to Applied Electronic Structure Calculations

Rickard Armiento, The Many-Electron Energy in Density Functional Theory, From Exchange-Correlation Functional Design to Applied Electronic Structure Calculations, 2005.Thesis for the degree of Doctor of Philosophy in Theoretical Physics, ISBN: 91-7178-150-1.

3. Subsystem Functionals in Density Functional Theory, Towards a New Class of Exchange-Correlation Functionals

Rickard Armiento, Subsystem Functionals in Density Functional Theory, Towards a New Class of Exchange-Correlation Functionals, 2002.Thesis for the degree of Teknologie licentiat in Theoretical Physics, ISBN: 91-7283-416-1.

Reports

1. Numerical integration of functions originating from quantum mechanics

Rickard Armiento, Numerical Integration of Functions Originating from Quantum Mechanics (2003).