scholarly journals Exact Self-Consistent Effective Hamiltonian Theory

2020 ◽  
Author(s):  
Xindong Wang

We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in quadratic form which can then be exactly solved. The theory can be constructed within density functional theory framework and a self-consistent scheme is proposed for solving the exact density functional theory. We apply the theory to structurally disordered system and an symmetric and asymmetric Hubbard dimer and corresponding lattice models and the the single fermion excitation spectra show a persistent gap due to the fermionic entanglement induced pairing condensate. For disordered system, density of state at the edge of the gap diverges in the thermodynamic limit, suggesting a topologically ordered phase and a sharp resonance is predicted as the gap is not dependent on the temperature of the system. For the symmetric Hubbard model, the gap for both half filling and doped case suggests quantum phase transition between the AFM and SC is a continuous phase transition.

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.


2016 ◽  
Vol 18 (8) ◽  
pp. 083004 ◽  
Author(s):  
Tanja Dimitrov ◽  
Heiko Appel ◽  
Johanna I Fuks ◽  
Angel Rubio

1999 ◽  
Vol 579 ◽  
Author(s):  
Naoto Uimezawa ◽  
Susumu Saito

ABSTRACTWe study tile optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasinon excitations governing profiles of photoabsorption spectra with huge oscillator strengths., the gradient correction by van Leeiiwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.


2021 ◽  
Vol 32 ◽  
Author(s):  
Hieu Nguyen-Truong

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.


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