To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential.
Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:`J` describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:`\phi_i`
where :math:`R` is the vector containing the position of all electrons and :math:`r_i` is the position of the :math:`i`-th electron.
While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory.
To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential.
Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:`J` describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:`\phi_i`
where :math:`R` is the vector containing the position of all electrons and :math:`r_i` is the position of the :math:`i`-th electron.
While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory.
To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential.
Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:`J` describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:`\phi_i`
where :math:`R` is the vector containing the position of all electrons and :math:`r_i` is the position of the :math:`i`-th electron.
While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory.
To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential.
Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:`J` describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:`\phi_i`
where :math:`R` is the vector containing the position of all electrons and :math:`r_i` is the position of the :math:`i`-th electron.
While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory.