In this presentation, we will introduce a novel approach to optimize the Hartree-Fock orbitals by using the density matrix renormalization group. It allows, for the first ti1ne, a substantially large basis set to be accurately and efficiently optimized from 172 or more Hartree-Fock orbitals[!]. This has improved greatly the accuracy of results and is a significant advance towards the large scale application of density matrix renormalization group or other numerical methods in quantum many-body calculations. As an exmnple, we calculated the electronic structure of a water molecule. By using just 60 optimized orbitals, we find that our result of the ground state energy of water molecule has already been beyond the accuracy of the best quantum...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
The Quantum Monte Carlo (QMC) technique([1]) offers advantages of good scaling with system size ( nu...
The density matrix renormalization group (DMRG) has become a powerful numerical method that can be a...
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly im...
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly im...
The purpose of this thesis work is to present a new ab-initio strategy to perform molecular electron...
Title: Optimizing quantum simulations and the DMRG method Author: Jan Brandejs Department: Departmen...
In this paper we describe how the density matrix renormalization group can be used for quantum chemi...
Density matrix renormalization group is a powerful numerical approach originating in solid state phy...
Despite the success of modern quantum chemistry in predicting properties of organic molecules, the t...
We study the recently developed Density Matrix Renormalization Group (DMRG) algorithm in the context...
The density matrix renormalization group (DMRG) has an underlying variational ansatz, the matrix pro...
© 2015 AIP Publishing LLC.The ab-initio density matrix renormalization group (DMRG) is a tool that c...
The density matrix renormalization group (DMRG) is an electronic structure method that has recently ...
International audienceWe investigate the importance of orbital localization in the application of th...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
The Quantum Monte Carlo (QMC) technique([1]) offers advantages of good scaling with system size ( nu...
The density matrix renormalization group (DMRG) has become a powerful numerical method that can be a...
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly im...
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly im...
The purpose of this thesis work is to present a new ab-initio strategy to perform molecular electron...
Title: Optimizing quantum simulations and the DMRG method Author: Jan Brandejs Department: Departmen...
In this paper we describe how the density matrix renormalization group can be used for quantum chemi...
Density matrix renormalization group is a powerful numerical approach originating in solid state phy...
Despite the success of modern quantum chemistry in predicting properties of organic molecules, the t...
We study the recently developed Density Matrix Renormalization Group (DMRG) algorithm in the context...
The density matrix renormalization group (DMRG) has an underlying variational ansatz, the matrix pro...
© 2015 AIP Publishing LLC.The ab-initio density matrix renormalization group (DMRG) is a tool that c...
The density matrix renormalization group (DMRG) is an electronic structure method that has recently ...
International audienceWe investigate the importance of orbital localization in the application of th...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
The Quantum Monte Carlo (QMC) technique([1]) offers advantages of good scaling with system size ( nu...
The density matrix renormalization group (DMRG) has become a powerful numerical method that can be a...