相关论文: Correlated geminal wave function for molecules: an…
We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
We present a fully detailed and highly performing implementation of the Linear Method [J. Toulouse and C. J. Umrigar (2007)] to optimize Jastrow-Feenberg and Backflow Correlations in many-body wave-functions, which are widely used in…
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We…
A mode parabolic equation method for resonantly interacted modes was developed. The flow of acoustic energy is conserved for the derived equations with an accuracy adequate to the used approximation. The testing calculations were done for…
Scalar products and density matrix elements of closed-shell pair geminal wavefunctions are evaluated directly in terms of the pair amplitudes, resulting in an analogue of Wick's theorem for fermions or bosons. This expression is in general…
We introduce a new approach to highly correlated systems which generalizes the Fermi Hypernetted Chain and Correlated Basis Function techniques. While the latter approaches can only be applied to systems for which a nonrelativistic wave…
We study the tensor-optimized antisymmetrized molecular dynamics (TOAMD) as a successive variational method in many-body systems with strong interaction for nuclei. In TOAMD, the correlation functions for the tensor force and the…
We show that a two-body Jastrow wave function is able to capture the ground-state properties of the $S=1$ antiferromagnetic Heisenberg chain with the single-ion anisotropy term, in both the topological and trivial phases. Here, the…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
We present a new approach to static and dynamical properties of holes and spins in weakly doped antiferromagnets in two dimensions. The calculations are based on a recently introduced cumulant approach to ground--state properties of…
We determine the resonating-valence-bond (RVB) state in graphene using real-space quantum Monte Carlo with correlated variational wave functions. Variational and diffusion quantum Monte Carlo (DMC) calculations with…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo…
Seniority-zero geminal wavefunctions are known to capture bond-breaking correlation. Among this class of wavefunctions, Richardson-Gaudin states stand out as they are eigenvectors of a model Hamiltonian. This provides a clear physical…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
Faster likelihood evaluation enhances the efficiency of gravitational wave signal analysis. We present Mode-by-mode Relative Binning (MRB), a new method designed for obtaining fast and accurate likelihoods for advanced waveform models that…
We present a novel specialization of the variational Monte Carlo linear method for the optimization of the recently introduced cluster Jastrow antisymmetric geminal power ansatz, achieving a lower-order polynomial cost scaling than would be…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…