Related papers: Pfaffian pairing wave functions in electronic stru…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symmetry-adapted solution of higher HF energy and symmetry-broken…
We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both triple and quadruple excitations. With this AFQMC/CC hierarchy,…
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…
PH Pfaffian topological phase may exist in a uniform system due to strong Landau level (LL) mixing according to theoretical predictions based on the Son - Dirac composite fermion theory. Numerical investigations in the presence of large LL…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
The energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical maximum-likelihood point of view. We detect…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging…
In two-dimensional random waves, phase singularities are point-like dislocations with a behavior reminiscent of interacting particles. This -- qualitative -- consideration, stems from the spatial arrangement of these entities, which finds…
An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on New ton's method and analytical computation of the first and second derivatives of the variati onal energy. This direct application of the variational…
We investigate correlation effects in the regime of a few electrons in uncapped InAs quantum dots by tunneling spectroscopy and wave function (WF) mapping at high tunneling currents where electron-electron interactions become relevant. Four…
Correlation functions as they can be observed in heavy-ion collisions using the femtoscopy technique are a powerful tool to study the interaction among different baryons or mesons. Specifically, the multi-nucleon correlation functions have…
We study the crossover of a finite one-dimensional (1D) bosonic ensemble from weak to strong interactions in harmonic traps and multi-well potentials. Although these systems are very common in experimental setups and have been studied…
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution…
It is known that a subset of fractional quantum Hall wave functions has been expressed as conformal field theory (CFT) correlators, notably the Laughlin wave function at filling factor $\nu=1/m$ ($m$ odd) and its quasiholes, and the…
We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…
We adapt the Quantum Monte Carlo method to the cascaded formalism of quantum optics, allowing us to simulate the emission of photons of known energy. Statistical processing of the photon clicks thus collected agrees with the theory of…
We present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a seniority-zero method focused on electron…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…