AbstractUsing the probabilistic path integral representation of the time dependent solution to the Schrödinger equation, we devise a numerical algorithm to obtain the binding energy, diameter and vibrational frequency of the hydrogen molecule. The results agree to a high degree of accuracy with experimental data
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
An algorithm for describing operator structures and calculating energy levels for hydrogen-like atom...
The calculation time for the energy of atoms and molecules scales exponentially with system size on ...
AbstractUsing the probabilistic path integral representation of the time dependent solution to the S...
The project comprises 4 parts. In part 1, the author was required to understand the various importan...
The ground state energy of the hydrogen molecule was numerically analysed using quantum Monte Carlo ...
The quantum mechanical wave function of an object under a certain potential is determined by the Sch...
Path integral Monte Carlo simulations and calculations were performed on molecular hydrogen liquids....
The ground state energy of the hydrogen molecule was numerically analysed using the quantum Monte Ca...
We apply a one dimensional classical model of a diatomic molecule in one-dimension to the hydrogen m...
We report the first electronic structure calculation performed on a quantum computer without exponen...
The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ...
The purpose of this thesis is to calculate the potential and the wavefunctions associated with the g...
The electronic energy function of the hydrogen molecule is calculated on the basis of the two simple...
The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
An algorithm for describing operator structures and calculating energy levels for hydrogen-like atom...
The calculation time for the energy of atoms and molecules scales exponentially with system size on ...
AbstractUsing the probabilistic path integral representation of the time dependent solution to the S...
The project comprises 4 parts. In part 1, the author was required to understand the various importan...
The ground state energy of the hydrogen molecule was numerically analysed using quantum Monte Carlo ...
The quantum mechanical wave function of an object under a certain potential is determined by the Sch...
Path integral Monte Carlo simulations and calculations were performed on molecular hydrogen liquids....
The ground state energy of the hydrogen molecule was numerically analysed using the quantum Monte Ca...
We apply a one dimensional classical model of a diatomic molecule in one-dimension to the hydrogen m...
We report the first electronic structure calculation performed on a quantum computer without exponen...
The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ...
The purpose of this thesis is to calculate the potential and the wavefunctions associated with the g...
The electronic energy function of the hydrogen molecule is calculated on the basis of the two simple...
The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and...
We consider computational methods for simulating the dynamics of molecular systems governed by the t...
An algorithm for describing operator structures and calculating energy levels for hydrogen-like atom...
The calculation time for the energy of atoms and molecules scales exponentially with system size on ...
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