Quantum Monte Carlo study of ground and first excited state of C, N, O, F, and Ne atoms using Slater‐Jastrow‐Backflow wave function

2020 ◽  
Vol 120 (11) ◽  
Author(s):  
Saeed Nasiri ◽  
Mansour Zahedi
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Excited State ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
First Excited State

THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO

2003 ◽  
Vol 17 (28) ◽  
pp. 5425-5434 ◽  
Author(s):  
R. J. NEEDS ◽  
M. D. TOWLER
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Monte Carlo Method ◽  
Transition Metal ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Trial Wave Function ◽  
Wave Functions ◽  
Quantum Monte Carlo Method

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

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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