A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state

2014 ◽  
Vol 1046 ◽  
pp. 6-9
Author(s):  
A.H. Kulahlioglu ◽  
L. Mitas
Keyword(s):  
Monte Carlo ◽  
Excited State ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Singlet Ground State ◽  
Singlet Excited State ◽  
Zinc Porphyrin ◽  
Vertical Excitation

VARIATIONAL COMPUTATIONS FOR EXCITONS IN QUANTUM DOTS: A QUANTUM MONTE CARLO STUDY

2011 ◽  
Vol 25 (01) ◽  
pp. 119-130
Author(s):  
A. YILDIZ ◽  
S. ŞAKİROĞLU ◽  
Ü. DOĞAN ◽  
K. AKGÜNGÖR ◽  
H. EPİK ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Monte Carlo ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Three Dimensional ◽  
Monte Carlo Study ◽  
Wave Functions ◽  
Monte Carlo Techniques ◽  
Oscillator Basis ◽  
Ground State Energies

A study of variational wave functions for calculation of the ground-state energies of excitons confined in a two-dimensional (2D) disc-like and three-dimensional (3D) spherical parabolic GaAs quantum dots (QDs) is presented. We have used four variational trial wave functions constructed as the harmonic-oscillator basis multiplied by different correlation functions. The proposed correlation function formed by including linear expansion in terms of Hylleraas-like coordinates to the Jastrow factor is able to capture nearly exactly the ground-state energies of 3D excitons, and it properly account for the results of 2D excitons. Quantum Monte Carlo techniques combined with the proposed wave function are a powerful tool for studying excitons in parabolic QDs.

scholarly journals Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

2010 ◽  
Vol 132 (13) ◽  
pp. 139901 ◽  
Author(s):  
Jon M. Matxain ◽  
Elixabete Rezabal ◽  
Xabier Lopez ◽  
Jesus M. Ugalde ◽  
Laura Gagliardi
Keyword(s):  
Monte Carlo ◽  
Excited States ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Chem Phys

scholarly journals Quantum adiabatic algorithms, small gaps, and different paths

2011 ◽  
Vol 11 (3&4) ◽  
pp. 181-214
Author(s):  
Edward Farhi ◽  
Jeffrey Goldstone ◽  
David Gosset ◽  
Sam Gutmann ◽  
Harvey B. Meyer ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Excited State ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Algorithm ◽  
Imaginary Time ◽  
Monte Carlo Data ◽  
First Excited State ◽  
Time Quantum

We construct a set of instances of 3SAT which are not solved efficiently using the simplest quantum adiabatic algorithm. These instances are obtained by picking random clauses all consistent with two disparate planted solutions and then penalizing one of them with a single additional clause. We argue that by randomly modifying the beginning Hamiltonian, one obtains (with substantial probability) an adiabatic path that removes this difficulty. This suggests that the quantum adiabatic algorithm should in general be run on each instance with many different random paths leading to the problem Hamiltonian. We do not know whether this trick will help for a random instance of 3SAT (as opposed to an instance from the particular set we consider), especially if the instance has an exponential number of disparate assignments that violate few clauses. We use a continuous imaginary time Quantum Monte Carlo algorithm in a novel way to numerically investigate the ground state as well as the first excited state of our system. Our arguments are supplemented by Quantum Monte Carlo data from simulations with up to 150 spins.

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