R. Armiento

发表

Machine Learning Energies of 2 Million Elpasolite (ABC_{2}D_{6}) Crystals.

Felix A Faber, O. A. von Lilienfeld, Alexander Hans Gustav Lindmaa, 2015, Physical review letters.

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

Gerbrand Ceder, Boris Kozinsky, Marco Fornari, 2011 .

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

R. Armiento, A. E. Mattsson, A. Mattsson, 2005 .

Crystal structure representations for machine learning models of formation energies

Felix A Faber, Alexander Hans Gustav Lindmaa, R. Armiento, 2015, 1503.07406.

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

R. Armiento, A. E. Mattsson, A. Mattsson, 2002 .

Comment on "restoring the density-gradient expansion for exchange in solids and surfaces".

R. Armiento, T. Mattsson, A. E. Mattsson, 2008, Physical review letters.

The subsystem functional scheme: The Armiento‐Mattsson 2005 (AM05) functional and beyond

R. Armiento, A. E. Mattsson, A. Mattsson, 2010 .

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

N. T. Son, R. Armiento, Á. Gali, 2017, 1708.04508.

The missing ingredient of confinement physics in density functionals.

R. Armiento, A. E. Mattsson, F. Hao, 2010 .

Exhaustive characterization of Si vacancy complex in 4H-SiC

I. Ivanov, R. Armiento, I. Abrikosov, 2022, 2205.12575.

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

R. Armiento, B. Alling, F. Tasnádi, 2016 .

Electronic surface error in the Si interstitial formation energy

R. Armiento, A. E. Mattsson, R. Wixom, 2008 .

Exhaustive characterization of modified Si vacancies in 4H-SiC

I. Ivanov, R. Armiento, I. Abrikosov, 2022, Nanophotonics.

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

R. Yakimova, R. Armiento, I. Abrikosov, 2015 .

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

E. Engel, L. Kronik, A. Makmal, 2009 .

Density Functional Theory for Systems with Electronic Edges

R. Armiento, 2000 .

Phase Transformation and Superstructure Formation in (Ti 0.5 , Mg 0.5 )N Thin Films through High-Temperature Annealing

R. Armiento, Jun Lu, P. Eklund, 2021 .

Exhaustive characterization of modified Si vacancies in 4H-SiC

I. Ivanov, R. Armiento, I. Abrikosov, 2022, Nanophotonics.

HADB: A materials-property database for hard-coating alloys

R. Armiento, D. Sangiovanni, I. Abrikosov, 2022, Thin Solid Films.

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

Shyue Ping Ong, Gerbrand Ceder, Vincent Chevrier, 2010 .

Phase Transformation and Superstructure Formation in (Ti0.5, Mg0.5)N Thin Films through High-Temperature Annealing

R. Armiento, Jun Lu, P. Eklund, 2021 .

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

R. Armiento, P. Eklund, B. Alling, 2017, Journal of Materials Science.

Predicting properties of hard-coating alloys using ab-initio and machine learning methods

R. Armiento, D. Sangiovanni, I. Abrikosov, 2021, 2111.01111.

Theoretical study of the phase transitions and electronic structure of (Zr0.5, Mg0.5)N and (Hf0.5, Mg0.5)N

R. Armiento, P. Eklund, B. Alling, 2020, Journal of Materials Science.

A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M11–xM2xB2 alloys with AlB2 type structure

R. Armiento, L. Hultman, B. Alling, 2015, Scientific Reports.

Rapid discovery of stable materials by coordinate-free coarse graining

Rhys E. A. Goodall, Felix A Faber, R. Armiento, 2021, Science advances.

Rapid Discovery of Stable Materials by Coordinate-free Coarse Graining

Rhys E. A. Goodall, Felix A Faber, R. Armiento, 2021 .

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

R. Armiento, T. Mattsson, A. E. Mattsson, 2009 .

Orbital localization, charge transfer, and band gaps in semilocal density-functional theory.

R. Armiento, S. Kümmel, 2013, Physical review letters.

OPTIMADE, an API for exchanging materials data

Matthew K. Horton, A. J. Morris, G. Rignanese, 2021, Scientific Data.

An Ontology for the Materials Design Domain

R. Armiento, Huanyu Li, P. Lambrix, 2020, SEMWEB.

Graph-based machine learning beyond stable materials and relaxed crystal structures

F. Lindsten, R. Armiento, Filip Ekström Kelvinius, 2021, Physical Review Materials.

Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design

R. Armiento, 2019, 1910.02336.

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

R. Armiento, J. Avila, M. Asensio, 2014, Scientific Reports.

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

Gerbrand Ceder, Boris Kozinsky, Geoffroy Hautier, 2013, 1309.1727.

Nonequivalence of the generalized gradient approximations PBE and PW91

Rickard Armiento, Ann E. Mattsson, Peter A. Schultz, 2006 .

Machine learning approach for longitudinal spin fluctuation effects in bcc Fe at Tc and under Earth-core conditions

R. Armiento, D. Gambino, B. Alling, 2022, Physical Review B.

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

R. Armiento, S. Kümmel, F. Hofmann, 2018, The European Physical Journal B.

High thermoelectric power factor of pure and vanadium-alloyed chromium nitride thin films

R. Armiento, F. Eriksson, P. Eklund, 2021 .

Identification of materials with strong magnetostructural coupling using computational high-throughput screening

R. Armiento, B. Alling, L. Casillas-Trujillo, 2021, 2103.09652.

Alternative separation of exchange and correlation in density-functional theory

R. Armiento, A. E. Mattsson, 2003 .

The AM05 density functional applied to solids.

Georg Kresse, Rickard Armiento, J. Paier, 2008, The Journal of chemical physics.

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

R. Armiento, Á. Gali, I. Abrikosov, 2014, 1406.2944.

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional.

R. Armiento, S. Kümmel, A. Karolewski, 2009, Journal of chemical theory and computation.

Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

R. Armiento, D. Sangiovanni, I. Abrikosov, 2022, npj Computational Materials.

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

R. Armiento, S. Kümmel, T. Körzdörfer, 2008 .

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

G. Ceder, R. Armiento, T. Buonassisi, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

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

Rickard Armiento, Igor A. Abrikosov, Leif I. Johansson, 2014, Scientific Reports.

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

Gerbrand Ceder, Rickard Armiento, Wenhao Sun, 2014 .

Implementing and testing the AM05 spin density functional

R. Armiento, A. E. Mattsson, 2009 .

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

R. Armiento, A. E. Mattsson, F. Hao, 2014, The Journal of chemical physics.

Identification of divacancy and silicon vacancy qubits in 6H-SiC

N. T. Son, T. Ohshima, R. Armiento, 2019, Applied Physics Letters.

ADAQ: Automatic workflows for magneto-optical properties of point defects in semiconductors

R. Armiento, I. Abrikosov, V. Iv'ady, 2020, 2008.12539.

Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database

R. Armiento, I. Abrikosov, J. Davidsson, 2023, npj Computational Materials.

Changes in work function due to NO 2 adsorption on monolayer and bilayer epitaxial graphene on SiC(0001)

R. Yakimova, R. Armiento, I. Abrikosov, 2016 .

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

R. Armiento, I. Abrikosov, C. Xia, 2016, 1602.08322.

Absorption versus adsorption: high-throughput computation of impurities in 2D materials

R. Armiento, K. Thygesen, J. Davidsson, 2022, npj 2D Materials and Applications.

OPTIMADE, an API for exchanging materials data

Andrew J. Morris, K. Persson, G. Rignanese, 2021, Scientific Data.

A Method for Extending Ontologies with Application to the Materials Science Domain

R. Armiento, Huanyu Li, P. Lambrix, 2019, Data Sci. J..

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

Ken Museth, Rickard Armiento, Joel Wretborn, 2017, Comput. Graph..

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

Alexander Hans Gustav Lindmaa, R. Armiento, A. Mattsson, 2014, Physical Review B.

Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients

Alexander Hans Gustav Lindmaa, R. Armiento, J. Davidsson, 2019, 1908.06947.

Big Semantic Data Processing in the Materials Design Domain

Patrick Lambrix, Anna Delin, Huanyu Li, 2019, Encyclopedia of Big Data Technologies.

The AM05 density functional applied to solids.

J. Paier, G. Kresse, R. Armiento, 2008, The Journal of chemical physics.

Chlorine vacancy in 4H−SiC : An NV-like defect with telecom-wavelength emission

R. Armiento, Oscar Bulancea-Lindvall, Joel Davidsson, 2023, Physical Review B.

The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations

Rickard Armiento, R. Armiento, 2005 .

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Tiago F. T. Cerqueira, S. Ong, G. Rignanese, 2024, Digital discovery.