EXPLICITLY CORRELATED WAVE FUNCTIONS IN QUANTUM MONTE CARLO*
نویسندگان
چکیده
منابع مشابه
Explicitly correlated trial wave functions in Quantum Monte Carlo calculations of excited states of Be and Be
We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly correlated wave functions. With this trial wave function we succeeded in minimizing the energy instead of the variance of the local energy, as is more common in ...
متن کاملSpin contamination in quantum Monte Carlo wave functions
The wave function usually employed in quantum Monte Carlo ~QMC! electronic structure calculations is the product of a Jastrow factor and a sum of products of up-spin and down-spin determinants. Typically, a different Jastrow factor is used for paralleland antiparallel-spin electrons in order to satisfy the cusp conditions and thereby ensure that the local energy at electron– electron coincidenc...
متن کاملGeneralized valence bond wave functions in quantum Monte Carlo.
We present a technique for using quantum Monte Carlo (QMC) to obtain high quality energy differences. We use generalized valence bond (GVB) wave functions, for an intuitive approach to capturing the important sources of static correlation, without needing to optimize the orbitals with QMC. Using our modifications to Walker branching and Jastrows, we can then reliably use diffusion quantum Monte...
متن کاملAn explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo.
By performing a stochastic dynamic in a space of Slater determinants, the full configuration interaction quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set correlation energy, within small and systematically improvable error bars. However, the weakly exponential scaling with basis size makes converging the energ...
متن کاملVariational Monte Carlo Calculations for Some Cations and Anions of the First-Row Atoms Using Explicitly Correlated Wave Functions
The variational Monte Carlo method is applied to calculate groundstate energies of some cations and anions of the first-row atoms. Accurate values providing between 80 and 90% of the correlation energy are obtained. Explicitly correlated wave functions including up to 42 variational parameters are used. The nondynamic correlation due to the 2s 2p near degeneracy effect is included by using a mu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Methods in Science and Technology
سال: 2003
ISSN: 1505-0602
DOI: 10.12921/cmst.2003.09.01.11-22