Related papers: Correlated geminal wave function for molecules: an…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
For variational algorithms on the near term quantum computing hardware, it is highly desirable to use very accurate ansatze with low implementation cost. Recent studies have shown that the antisymmetrized geminal power (AGP) wavefunction…
The antisymmetrized geminal power (AGP), a wave function equivalent to number-projected Hartree--Fock--Bogoliubov (HFB), and number-projected Bardeen--Cooper--Schrieffer (BCS) when working in the paired (natural orbitals) basis, has proven…
The nuclei $^4$He, $^8$Be, $^{12}$C and $^{16}$O have been studied starting from nucleon-nucleon interactions of $v_4$ type. The wave function is built as the product of three terms, a Jastrow correlation factor, a linear correlation factor…
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…
It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of…
We consider a restricted Boltzmann Machine (RBM) correlated BCS wave function as the ground state of the two-dimensional Hubbard model and study its electronic and magnetic properties as a function of hole doping. We compare the results…
We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent-field (VBSCF) and breathing-orbital valence bond (BOVB)…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
We analyze wave functions constructed as a sum of product of two-electron functions, or as a polynomial of geminals, to investigate their ability to represent the ground state of a strongly correlated few-body system. The known difficulty…
Variational wave functions based on a Margenau-Brink cluster model with short range and state dependent correlations, and angular momentum projection are obtained for some nuclei with $12 \leq A \leq 16$. The calculations have been carried…
Quantum mechanical few-body systems in reduced dimensionalities can exhibit many interesting properties such as scale-invariance and universality. Analytical descriptions are often available for integer dimensionality, however, numerical…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…