Related papers: Correlated geminal wave function for molecules: an…
We establish a new geometric wave function that combined with a variational principle efficiently describes a system of bosons interacting in a one-dimensional trap. By means of a a combination of the exact wave function solution for…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
We study many-body correlations in the ground states of a general quantum system of bosons or fermions by including an additional Jastrow function in our ecently proposed variational coupled-cluster method. Our approach combines the…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
A hyperbolic singularity in the wave-function of $s$-wave interacting atoms is the root problem for any accurate numerical simulation. Here we apply the transcorrelated method, whereby the wave-function singularity is explicitly described…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
Using numerical results from a density matrix renormalization group study as a guide, we develop a resonating valence bond (RVB) theory for coupled Heisenberg chains. We argue that simple topological effects mandate a short-range RVB…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…
Standard analytical construction of the many-body wave function of interacting particles in one dimension, beyond mean-field theory, is based on the Jastrow approach. The many-body interacting ground state is build up from the ground state…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC),…
In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application…
Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Neural-network quantum states offer a flexible route to compact many-electron wave functions, but their practical accuracy depends strongly on how fermionic antisymmetry, electron correlation, and optimization noise are treated. Here we…