Journal article
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
The Journal of chemical physics, Vol.153(3), pp.34107-034107
07/21/2020
DOI: 10.1063/5.0005754
PMID: 32716189
Abstract
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The program utilizes a very powerful parallelization and scales efficiently to more than 24 000 central processing unit cores. In this paper, we describe the core functionalities of NECI and its recent developments. This includes the capabilities to calculate ground and excited state energies, properties via the one- and two-body reduced density matrices, as well as spectral and Green’s functions for ab initio and model systems. A number of enhancements of the bare FCIQMC algorithm are available within NECI, allowing us to use a partially deterministic formulation of the algorithm, working in a spin-adapted basis or supporting transcorrelated Hamiltonians. NECI supports the FCIDUMP file format for integrals, supplying a convenient interface to numerous quantum chemistry programs, and it is licensed under GPL-3.0.
Details
- Title: Subtitle
- NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
- Creators
- Kai Guther - Max Planck Institute for Solid State ResearchRobert J Anderson - King's College LondonNick S Blunt - Department of Chemistry, University of CambridgeNikolay A Bogdanov - Max Planck Institute for Solid State ResearchDeidre Cleland - CSIRO Data61Nike Dattani - Department of Electrical and Computer Engineering, University of WaterlooWerner Dobrautz - Max Planck Institute for Solid State ResearchKhaldoon Ghanem - Max Planck Institute for Solid State ResearchPeter Jeszenszki - 10Department of Chemistry and Informatics Institute, University of Iowa, Iowa City, Iowa 52242, USANiklas Liebermann - Max Planck Institute for Solid State ResearchGiovanni Li Manni - Max Planck Institute for Solid State ResearchAlexander Y Lozovoi - Max Planck Institute for Solid State ResearchHongjun Luo - Max Planck Institute for Solid State ResearchDongxia Ma - Max Planck Institute for Solid State ResearchFlorian Merz - Lenovo HPC and AI Innovation CenterCatherine Overy - Department of Chemistry, University of CambridgeMarkus Rampp - Max Planck Computing and Data Facility (MPCDF)Pradipta Kumar Samanta - Max Planck Institute for Solid State ResearchLauretta R Schwarz - 10Department of Chemistry and Informatics Institute, University of Iowa, Iowa City, Iowa 52242, USAJames J Shepherd - Department of Chemistry and Informatics Institute, University of IowaSimon D Smart - Department of Chemistry, University of CambridgeEugenio Vitale - Max Planck Institute for Solid State ResearchOskar Weser - Max Planck Institute for Solid State ResearchGeorge H Booth - Department of Physics, King’s College LondonAli Alavi - 10Department of Chemistry and Informatics Institute, University of Iowa, Iowa City, Iowa 52242, USA
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.153(3), pp.34107-034107
- DOI
- 10.1063/5.0005754
- PMID
- 32716189
- NLM abbreviation
- J Chem Phys
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Number of pages
- 25
- Grant note
- EP/J003867/1; EP/I014624/1 / Engineering and Physical Sciences Research Council (https://doi.org/10.13039/501100000266)
- Date published
- 07/21/2020
- Academic Unit
- Chemistry
- Record Identifier
- 9984001174402771
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