configuration interaction Latest Research Papers

Nonorthogonal configuration interaction to study electron and excitation energy transfer

10.33612/diss.197966326 ◽

2022 ◽

Author(s):

◽

R.K. Kathir

Keyword(s):

Energy Transfer ◽

Excitation Energy ◽

Configuration Interaction ◽

Excitation Energy Transfer

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Configuration-interaction calculations on the 3s23pn configuration of neutral phosphorus and two of its ions

Physical Review A ◽

10.1103/physreva.105.012809 ◽

2022 ◽

Vol 105 (1) ◽

Author(s):

Adnan Yousif Hussein

Keyword(s):

Configuration Interaction ◽

Configuration Interaction Calculations

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Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00862 ◽

2022 ◽

Author(s):

Nicholas Lee ◽

Alex J. W. Thom

Keyword(s):

Configuration Interaction ◽

Consistent Approach

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Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022)

ChemPhysChem ◽

10.1002/cphc.202100870 ◽

2022 ◽

Vol 23 (1) ◽

Author(s):

Tilmann Bodenstein ◽

Andreas Heimermann ◽

Karin Fink ◽

Christoph Wüllen

Keyword(s):

Single Molecule ◽

Configuration Interaction ◽

Spin Orbit ◽

Single Molecule Magnets ◽

Complete Active Space ◽

Active Space

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Relativistic time-dependent configuration-interaction singles method

Physical Review A ◽

10.1103/physreva.105.012802 ◽

2022 ◽

Vol 105 (1) ◽

Author(s):

Felipe Zapata ◽

Jimmy Vinbladh ◽

Anton Ljungdahl ◽

Eva Lindroth ◽

Jan Marcus Dahlström

Keyword(s):

Configuration Interaction ◽

Time Dependent ◽

Relativistic Time

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Accelerating an iterative eigensolver for nuclear structure configuration interaction calculations on GPUs using OpenACC

Journal of Computational Science ◽

10.1016/j.jocs.2021.101554 ◽

2022 ◽

pp. 101554

Author(s):

Pieter Maris ◽

Chao Yang ◽

Dossay Oryspayev ◽

Brandon Cook

Keyword(s):

Nuclear Structure ◽

Configuration Interaction ◽

Structure Configuration ◽

Configuration Interaction Calculations

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Estimating spin gap in conjugated nanomolecules by spin-flip configuration-interaction-singles approach

Functional materials ◽

10.15407/fm28.04.743 ◽

2021 ◽

Vol 28 (2) ◽

Keyword(s):

Configuration Interaction ◽

Spin Gap ◽

Spin Flip

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Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states

The Journal of Chemical Physics ◽

10.1063/5.0076006 ◽

2021 ◽

Vol 155 (23) ◽

pp. 234107

Author(s):

Naresh Alaal ◽

Kurt R. Brorsen

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Heat Bath ◽

Perturbative Correction

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Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00564 ◽

2021 ◽

Author(s):

Andrew J. Jenkins ◽

Hang Hu ◽

Lixin Lu ◽

Michael J. Frisch ◽

Xiaosong Li

Keyword(s):

Absorption Spectra ◽

Configuration Interaction ◽

X Ray ◽

Active Space ◽

Two Component ◽

X Ray Absorption

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Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo

Physical Review B ◽

10.1103/physrevb.104.235102 ◽

2021 ◽

Vol 104 (23) ◽

Author(s):

Sujun Yun ◽

Werner Dobrautz ◽

Hongjun Luo ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Full Configuration Interaction ◽

Benchmark Study

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configuration interaction
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Nonorthogonal configuration interaction to study electron and excitation energy transfer

Configuration-interaction calculations on the 3s23pn configuration of neutral phosphorus and two of its ions

Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction

Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022)

Relativistic time-dependent configuration-interaction singles method

Accelerating an iterative eigensolver for nuclear structure configuration interaction calculations on GPUs using OpenACC

Estimating spin gap in conjugated nanomolecules by spin-flip configuration-interaction-singles approach

Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo

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configuration interactionRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Nonorthogonal configuration interaction to study electron and excitation energy transfer

Configuration-interaction calculations on the 3s23pn configuration of neutral phosphorus and two of its ions

Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction

Cover Feature: Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets (ChemPhysChem 1/2022)

Relativistic time-dependent configuration-interaction singles method

Accelerating an iterative eigensolver for nuclear structure configuration interaction calculations on GPUs using OpenACC

Estimating spin gap in conjugated nanomolecules by spin-flip configuration-interaction-singles approach

Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo

configuration interaction
Recently Published Documents