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Journal articles on the topic 'Restricted Open-Shell Kohn-Sham (ROKS)'

Author: Grafiati
Published: 2 November 2024
Last updated: 31 July 2025

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1

Schulte, Marius, and Irmgard Frank. "Restricted open-shell Kohn–Sham theory: N unpaired electrons." Chemical Physics 373, no. 3 (2010): 283–88. http://dx.doi.org/10.1016/j.chemphys.2010.05.031.

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2

Büchel, Ralf, Luis Álvarez, Jan Grage, Dominykas Maniscalco, and Irmgard Frank. "On the Simulation of Photoreactions Using Restricted Open-Shell Kohn–Sham Theory." Molecules 29, no. 18 (2024): 4509. http://dx.doi.org/10.3390/molecules29184509.

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It is a well-established standard to describe ground-state chemical reactions at an ab initio level of multi-electron theory. Fast reactions can be directly simulated. The most widely used approach is density functional theory for the electronic structure in combination with molecular dynamics for the nuclear motion. This approach is known as ab initio molecular dynamics. In contrast, the simulation of excited-state reactions at this level of theory is significantly more difficult. It turns out that the self-consistent solution of the Kohn–Sham equations is not easily reached in excited-state
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3

Frank, Irmgard, and Konstantina Damianos. "Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation." Journal of Chemical Physics 126, no. 12 (2007): 125105. http://dx.doi.org/10.1063/1.2711188.

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4

Kowalczyk, Tim, Takashi Tsuchimochi, Po-Ta Chen, Laken Top, and Troy Van Voorhis. "Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach." Journal of Chemical Physics 138, no. 16 (2013): 164101. http://dx.doi.org/10.1063/1.4801790.

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5

Billeter, Salomon R., and Daniel Egli. "Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory." Journal of Chemical Physics 125, no. 22 (2006): 224103. http://dx.doi.org/10.1063/1.2360261.

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6

Nonnenberg, Christel, Christoph Bräuchle та Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. III. Dynamics of aggregates". Journal of Chemical Physics 122, № 1 (2005): 014311. http://dx.doi.org/10.1063/1.1829053.

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7

Langer, Holger, and Nikos L. Doltsinis. "Excited state tautomerism of the DNA base guanine: A restricted open-shell Kohn–Sham study." Journal of Chemical Physics 118, no. 12 (2003): 5400–5407. http://dx.doi.org/10.1063/1.1555121.

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8

Nonnenberg, Christel, Stephan Grimm та Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactions". Journal of Chemical Physics 119, № 22 (2003): 11585–90. http://dx.doi.org/10.1063/1.1623743.

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9

Filatov, Michael, and Sason Shaik. "Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states." Journal of Chemical Physics 110, no. 1 (1999): 116–25. http://dx.doi.org/10.1063/1.477941.

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10

Grimm, Stephan, Christel Nonnenberg та Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines". Journal of Chemical Physics 119, № 22 (2003): 11574–84. http://dx.doi.org/10.1063/1.1623742.

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11

Okazaki, Isao, Fumitoshi Sato, Tamotsu Yoshihiro, Tetsuya Ueno, and Hiroshi Kashiwagi. "Development of a restricted open shell Kohn–Sham program and its application to a model heme complex." Journal of Molecular Structure: THEOCHEM 451, no. 1-2 (1998): 109–19. http://dx.doi.org/10.1016/s0166-1280(98)00164-x.

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12

Kunze, Lukas, Andreas Hansen, Stefan Grimme, and Jan-Michael Mewes. "PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field Calculations." Journal of Physical Chemistry Letters 12, no. 35 (2021): 8470–80. http://dx.doi.org/10.1021/acs.jpclett.1c02299.

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13

Hait, Diptarka, Tianyu Zhu, David P. McMahon, and Troy Van Voorhis. "Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach." Journal of Chemical Theory and Computation 12, no. 7 (2016): 3353–59. http://dx.doi.org/10.1021/acs.jctc.6b00426.

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14

Hait, Diptarka, and Martin Head-Gordon. "Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach." Journal of Physical Chemistry Letters 11, no. 3 (2020): 775–86. http://dx.doi.org/10.1021/acs.jpclett.9b03661.

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15

BOZIKI, ARIADNI, PABLO BAUDIN, ELISA LIBERATORE, ASTANI NEGAR ASHARI, and URSULA ROTHLISBERGER. "A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3." January 23, 2022. https://doi.org/10.5281/zenodo.5894812.

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16

Chibueze, Chima S., and Lucas Visscher. "Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling." Journal of Chemical Physics 161, no. 9 (2024). http://dx.doi.org/10.1063/5.0226870.

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When using quantum chemical methods to study electronically excited states of open-shell molecules, it is often beneficial to start with wave functions that are spin eigenfunctions. For excited states of molecules containing heavy elements, spin–orbit coupling (SOC) is important and needs to be included as well. An efficient approach is to include SOC perturbatively on top of a restricted open-shell Kohn–Sham (ROKS) time-dependent density functional theory, which can be combined with the Tamm–Dancoff approximation (TDA) to suppress numerical instabilities. We implemented and assessed the poten
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17

Hait, Diptarka, Katherine J. Oosterbaan, Kevin Carter-Fenk, and Martin Head-Gordon. "Computing X-Ray Absorption Spectra from Linear-Response Particles atop Optimized Holes." Journal of Chemical Physics, May 5, 2022. http://dx.doi.org/10.1063/5.0092987.

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State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods however require that each state be individually optimized. In this work, we present an approach to generate an approximate core-excited state density for use with the ROKS energy ansatz, that is capable of giving reasonable accuracy without requiring state-specific optimization. This is achieved by fully optimizing the core-hole through the core-ionized state
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18

Balasubramani, Sree Ganesh, Vamsee Krishna Voora, and Filipp Furche. "Static polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA)." Journal of Chemical Physics, September 26, 2022. http://dx.doi.org/10.1063/5.0103664.

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An analytical implementation of static dipole polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA) method for spin restricted closed-shell and spin unrestricted open-shell references is presented. General second-order analytical derivatives of the GKS-spRPA energy functional are derived using a Lagrangian approach. By resolution-of-the-identity and complex frequency integration methods, an asymptotic O( N4 log( N)) scaling of operation count and O( N3) scaling of storage is realized, i.e., the computational requirements are comparable
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19

Fedorov, Ilya D., and Vladimir V. Stegailov. "First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen." Journal of Chemical Physics 161, no. 15 (2024). http://dx.doi.org/10.1063/5.0233822.

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Understanding the properties of molecular nitrogen N2 at extreme conditions is the fundamental problem for atomistic theory and the important benchmark for the capabilities of first-principles molecular dynamics (FPMD) methods. In this work, we focus on the connection between the dynamics of ions and electronic excitations in warm dense N2. The restricted open-shell Kohn–Sham method gives us the possibility to reach relevant time and length scales for FPMD modeling of an isolated exciton dynamics in warm dense N2. Wannier localization sheds light on the corresponding mechanisms of covalent bon
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20

Chanda, Shamik, Subhasish Saha, and Sangita Sen. "Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods." Journal of Chemical Physics 162, no. 2 (2025). https://doi.org/10.1063/5.0238105.

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In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly known as INVEST molecules) with an eye to identify a well performing but cost-effective preliminary screening method. Both conventional linear-response time-dependent density functional theory (LR-TDDFT) and ΔSCF methods (namely maximum overlap method, square-gradient minimization method, and restricted open-shell Kohn–Sham) are considered for excited state computations using exchange–correlation
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