An object-oriented scripting interface to a legacy electronic structure code

S.R. Bahn; K.W. Jacobsen

doi:10.1109/5992.998641

journal article Jan 01, 2002

An object-oriented scripting interface to a legacy electronic structure code

S.R. Bahn K.W. Jacobsen

Computing in Science & Engineering Vol. 4 No. 3 pp. 56-66 · Institute of Electrical and Electronics Engineers (IEEE)

View at Publisher Save 10.1109/5992.998641

Topics

No keywords indexed for this article. Browse by subject →

References

19

[1]

10.1063/1.4823265

[2]

10.1063/1.4822549

[3]

10.1007/3-540-57530-8_1

[4]

10.1038/376238a0

[5]

10.1038/18185

[6]

10.1021/ja001163q

[7]

Inhomogeneous Electron Gas

P. Hohenberg, W. Kohn

Physical Review 10.1103/physrev.136.b864

[8]

10.1016/s0168-9274(00)00038-6

[9]

Johnson (1995)

[10]

10.1103/physrevb.35.7423

[11]

10.1103/physrevb.57.3283

[12]

10.1103/physrevlett.87.026101

[13]

10.1038/27405

[14]

10.1038/27399

[15]

10.1109/5992.931904

[16]

10.1103/physrevlett.84.1260

[17]

10.1557/proc-538-509

[18]

Amara "Hybrid Methods for Large Molecular Systems" (1999) 10.1016/s1380-7323(99)80076-4

[19]

The molecular modeling toolkit: A new approach to molecular simulations

Konrad Hinsen

Journal of Computational Chemistry 10.1002/(sici)1096-987x(20000130)21:2<79::aid-jcc1>3.0.co;2-b

Cited By

1,236

Exploring Phase Stability and Transport Properties of Emerging Thermoelectric Materials: Machine Learning and Experimental Insights

Abhigyan Ojha, Ayush Tiwari · 2025

ACS Applied Energy Materials

Long-term continuous ammonia electrosynthesis

Shaofeng Li, Yuanyuan Zhou · 2024

Nature

Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions

Carmen Martínez-Alonso, Valentin Vassilev-Galindo · 2024

Catalysis Science & Technology

High‐Throughput Study of Ambient‐Pressure High‐Temperature Superconductivity in Ductile Few‐Hydrogen Metal‐Bonded Perovskites

Shi‐ming Liu, Yong He · 2024

Advanced Functional Materials

Toward first principles-based simulations of dense hydrogen

M. Bonitz, Jan Vorberger · 2024

Physics of Plasmas

Emergence of radial Rashba spin-orbit fields in twisted van der Waals heterostructures

Tobias Frank, Paulo E. Faria Junior · 2024

Physical Review B

Numerical quality control for DFT-based materials databases

Christian Carbogno, Kristian S. Thygesen · 2022

npj Computational Materials

Molecular Insights into Guaiacols Hydrodeoxygenation on Nickel Nanoparticle Surfaces

Cheng-Yao Liu, Haolan Tao · 2022

The Journal of Physical Chemistry C

Screening binary alloys for electrochemical CO2 reduction towards multi-carbon products

Jiang Li, Joakim Halldin Stenlid · 2022

Journal of Materials Chemistry A

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Aditya Nandy, Chenru Duan · 2021

Chemical Reviews

P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction

Fang Luo, Aaron Roy · 2020

Nature Materials

Space partitioning of exchange-correlation functionals with the projector augmented-wave method

H. Levämäki, M. Kuisma · 2019

The Journal of Chemical Physics

In situ Raman spectroscopic evidence for oxygen reduction reaction intermediates at platinum single-crystal surfaces

Jin-Chao Dong, Xia-Guang Zhang · 2018

Nature Energy

Climbing the 3D Volcano for the Oxygen Reduction Reaction Using Porphyrin Motifs

Hao Wan, Thomas Mandal Østergaard · 2018

ACS Sustainable Chemistry & Eng...

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Kiran Mathew, Joseph H. Montoya · 2017

Computational Materials Science

Theoretical Understanding of Mechanisms of Proton Exchange Membranes Made of 2D Crystals with Ultrahigh Selectivity

Le Shi, Ao Xu · 2017

The Journal of Physical Chemistry L...

Methylbenzenes on graphene

Øyvind Borck, Elsebeth Schröder · 2017

Surface Science

Systematic Structure–Property Relationship Studies in Palladium-Catalyzed Methane Complete Combustion

Joshua J. Willis, Alessandro Gallo · 2017

ACS Catalysis

AiiDA: automated interactive infrastructure and database for computational science

Giovanni Pizzi, Andrea Cepellotti · 2016

Computational Materials Science

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)

Matthew M. Montemore, Oliviero Andreussi · 2016

The Journal of Chemical Physics

Metrics

1,236

Citations

19

References

Details

Published: Jan 01, 2002
Vol/Issue: 4(3)
Pages: 56-66
License: View

Authors

Cite This Article

S.R. Bahn, K.W. Jacobsen (2002). An object-oriented scripting interface to a legacy electronic structure code. Computing in Science & Engineering, 4(3), 56-66. https://doi.org/10.1109/5992.998641

An object-oriented scripting interface to a legacy electronic structure code

You May Also Like