Related papers: Correlated geminal wave function for molecules: an…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
Through the introduction of a class of trial wave functions portraying combined rotations and vibrations of molecules formed through particle localization in concentric polygonal rings, a correlated basis is constructed that spans the…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. The same goes for Ans\"atze on a quantum computer. We develop a unitary coupled cluster method on the…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
An asymptotic restoration procedure is applied for analyzing bound--state overlap functions, separation energies and single--nucleon spectroscopic factors by means of a model one--body density matrix emerging from the Jastrow correlation…
We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large…
Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This wavefunction is a product of weakly-interacting pairs of…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
Gutzwiller-projected (GP) wave functions have been widely used for describing spin-liquid physics in frustrated magnets and in high-temperature superconductors. Such wave functions are known to represent states of the…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The components of the radial correlation energy density are calculated and analyzed for the atoms from He to Ar. The components include the nucleus-electron potential correlation energy density, the kinetic correlation energy density and…
Valence-bond-based wavefunctions, such as the spin-coupled generalized valence bond (SCGVB) ansatz, provide compact and chemically interpretable descriptions of strong correlation. However, their non-orthogonal determinant structure poses a…
The sensitivities of ground-based gravitational-wave (GW) detectors are limited by quantum shot noise at a few hundred Hertz and above. Nonetheless, one can use a quantum-correlation technique proposed by Martynov, et al. [Phys. Rev. A 95,…
We discuss recent progress of understanding the phenomena observed in high Tc cuprates by studying the d-wave resonating-valence-bond (d-RVB) based trial wave functions for the 2-dimensional t-J-type models. Treat exactly the strong…