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

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Published: 2 November 2024

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1

Schulte, Marius, and Irmgard Frank. "Restricted open-shell Kohn–Sham theory: N unpaired electrons." Chemical Physics 373, no. 3 (August 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 (September 23, 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 simulations. The first program that solved this problem was the Car–Parrinello molecular dynamics code, using restricted open-shell Kohn–Sham theory. Meanwhile, there are alternatives, most prominently the Q-Chem code, which widens the range of applications. The present study investigates the suitability of both codes for the molecular dynamics simulation of excited-state motion and presents applications to photoreactions.
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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 (March 28, 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 (April 28, 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 (December 14, 2006): 224103. http://dx.doi.org/10.1063/1.2360261.

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6

Nonnenberg, Christel, Christoph Bräuchle, and Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. III. Dynamics of aggregates." Journal of Chemical Physics 122, no. 1 (January 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 (March 22, 2003): 5400–5407. http://dx.doi.org/10.1063/1.1555121.

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8

Nonnenberg, Christel, Stephan Grimm, and Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactions." Journal of Chemical Physics 119, no. 22 (December 8, 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 (January 1999): 116–25. http://dx.doi.org/10.1063/1.477941.

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10

Grimm, Stephan, Christel Nonnenberg, and Irmgard Frank. "Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines." Journal of Chemical Physics 119, no. 22 (December 8, 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 (September 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 (August 27, 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 (June 20, 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 (January 9, 2020): 775–86. http://dx.doi.org/10.1021/acs.jpclett.9b03661.

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15

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 (September 5, 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 potential of such a ROKS-TDA-SOC method, also featuring the possibility of calculating transition dipole moments between states to allow for full spectrum simulation. Our study shows that the ROKS-TDA-SOC formalism yields a clear and easy-to-use method to obtain electronically excited states of open-shell molecules that are of moderate size and contain heavy elements.
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16

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, followed by use of electron-addition configuration interaction singles (EA-CIS) to obtain the particle level. This hybrid approach can be viewed as a DFT generalization of the static-exchange (STEX) method, and can attain ~0.6 eV RMS error for the K-edges of C-F through the use of local functionals like PBE and OLYP. This ROKS(STEX) approach can also be used to identify important transitions for full OO ROKS treatment, and can thus help reduce the computational cost for obtaining OO-DFT quality spectra. ROKS(STEX) therefore appears to be a useful technique for efficient prediction of X-ray absorption spectra.
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17

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 to those for GKS-spRPA ground state energies. GKS-spRPA polarizabilities are assessed for small molecules, conjugated long chain hydrocarbons, metallocenes, and metal clusters, by comparison against Hartree-Fock (HF), semilocal density functional approximations (DFAs), second-order Møller-Plesset (MP2) perturbation theory, range-separated hybrids, and experimental data. For conjugated polydiacetylene and polybutatriene oligomers, GKS-spRPA effectively addresses the "overpolarization" problem of semilocal DFAs and the somewhat erratic behavior of post-PBE RPA polarizabilities without empirical adjustments. The ensemble averaged GKS-spRPA polarizabilities of sodium clusters (Na n for n = 2, 3, . . . , 10) exhibit a mean absolute deviation comparable to PBE with significantly fewer outliers than HF. In conclusion, analytical second-order derivatives of GKS-spRPA energies provide a computationally viable and consistent approach to molecular polarizabilities, including systems prohibitive for other methods due to their size and/or electronic structure.
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18

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 (October 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 bond network rearrangements that stand behind polymerization kinetics. FPMD results suggest a concept of energy transfer from the thermal energy of ions into the internal energy of polymeric structures that form in warm dense N2 at extreme conditions. Our findings agree with the thermobaric conditions for the onset of absorption in the optical spectroscopy study of Jiang et al. [Nat. Commun. 9, 2624 (2018)].
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