PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals-Reference-Cited by-同舟云学术

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PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

Published:2019-03 Issue: Volume:236 Page:188-204
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

Koval Peter^ORCID,Barbry Marc,Sánchez-Portal Daniel

Funder

Spanish MINECO

FEDER funding scheme of the European Union

Departemento de Educación of the Basque Government

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference128 articles.

1. Excitation Energies from Time-Dependent Density-Functional Theory

2. Nobel Lecture: Electronic structure of matter—wave functions and density functionals

3. Time-dependent density-functional theory for molecules and molecular solids

4. ABINIT: First-principles approach to material and nanosystem properties

5. yambo: An ab initio tool for excited state calculations

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4. Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity;WIREs Computational Molecular Science;2021-10-04

5. GW approximation for open-shell molecules: a first-principles study;New Journal of Physics;2021-09-01

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