Real-space formulation of the mixed-basis pseudopotential method: Bulk structural properties of elemental copper

1987 ◽  
Vol 35 (11) ◽  
pp. 5457-5472 ◽  
Author(s):  
M. H. Kang ◽  
R. C. Tatar ◽  
E. J. Mele ◽  
Paul Soven
Keyword(s):  
Structural Properties ◽  
Real Space ◽  
Pseudopotential Method ◽  
Elemental Copper ◽  
Space Formulation

scholarly journals Real-space pseudopotential method for computing the vibrational Stark effect

2016 ◽  
Vol 145 (17) ◽  
pp. 174111 ◽  
Author(s):  
Benjamin F. Garrett ◽  
Ido Azuri ◽  
Leeor Kronik ◽  
James R. Chelikowsky
Keyword(s):  
Stark Effect ◽  
Real Space ◽  
Pseudopotential Method

scholarly journals Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations

2020 ◽  
Vol 153 (3) ◽  
pp. 034112
Author(s):  
Abhiraj Sharma ◽  
Sebastien Hamel ◽  
Mandy Bethkenhagen ◽  
John E. Pask ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
High Temperature ◽  
Stress Tensor ◽  
Density Functional ◽  
Real Space ◽  
Functional Theory ◽  
Theory Application ◽  
Space Formulation

scholarly journals Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry

2019 ◽  
Vol 116 (11) ◽  
pp. 4883-4892 ◽  
Author(s):  
Christian Schäfer ◽  
Michael Ruggenthaler ◽  
Heiko Appel ◽  
Angel Rubio
Keyword(s):  
Charge Transfer ◽  
Degrees Of Freedom ◽  
Chemical Properties ◽  
Real Space ◽  
Excitation Transfer ◽  
Vacuum Fluctuations ◽  
Donor And Acceptor ◽  
Transfer Behavior ◽  
Space Formulation ◽  
Extra Electron

Energy transfer in terms of excitation or charge is one of the most basic processes in nature, and understanding and controlling them is one of the major challenges of modern quantum chemistry. In this work, we highlight that these processes as well as other chemical properties can be drastically altered by modifying the vacuum fluctuations of the electromagnetic field in a cavity. By using a real-space formulation from first principles that keeps all of the electronic degrees of freedom in the model explicit and simulates changes in the environment by an effective photon mode, we can easily connect to well-known quantum-chemical results such as Dexter charge-transfer and Förster excitation-transfer reactions, taking into account the often-disregarded Coulomb and self-polarization interaction. We find that the photonic degrees of freedom introduce extra electron–electron correlations over large distances and that the coupling to the cavity can drastically alter the characteristic charge-transfer behavior and even selectively improve the efficiency. For excitation transfer, we find that the cavity renders the transfer more efficient, essentially distance-independent, and further different configurations of highest efficiency depending on the coherence times. For strong decoherence (short coherence times), the cavity frequency should be in between the isolated excitations of the donor and acceptor, while for weak decoherence (long coherence times), the cavity should enhance a mode that is close to resonance with either donor or acceptor. Our results highlight that changing the photonic environment can redefine chemical processes, rendering polaritonic chemistry a promising approach toward the control of chemical reactions.

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