Related papers: Equation of state of atomic solid hydrogen by stoc…
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…
Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO)…
We perform a variational quantum Monte Carlo simulation of an interacting Fermi gas confined in a three dimensional harmonic potential. This gas is considered as the precursor system from which a molecular bosonic gas is formed. Based on…
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…
The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
The ground state of the two-dimensional three-band Hubbard model in oxide superconductors is investigated by using the variational Monte Carlo method. The Gutzwiller-projected BCS and spin- density wave (SDW) functions are employed in the…
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed stochastic technique, Full Configuration Interaction Quantum…
We propose a new ansatz for the ground-state wave function of quantum many-body systems on a lattice. The key idea is to cover the lattice with plaquettes and obtain a state whose configurational weights can be optimized by means of a…
We present a simple, robust and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance…
We use a diffusion Monte Carlo method to calculate the lowest energy state of a uniform gas of bosons interacting through different model potentials, both strictly repulsive and with an attractive well. We explicitly verify that at low…
Ultracold atoms in optical lattices are versatile testbeds to study and manipulate equilibrium and out-of-equilibrium aspects of quantum many-body systems whose behavior can be described by Hubbard-type Hamiltonians. In this paper, we…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
The ground state of solid $^4$He is studied using the diffusion Monte Carlo method and a new trial wave function able to describe the supersolid. The new wave function is symmetric under the exchange of particles and reproduces the…
In this paper, we present a systematic stability analysis of the quadrature-based moment method (QBMM) for the one-dimensional Boltzmann equation with BGK or Shakhov models. As reported in recent literature, the method has revealed its…
High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…
We present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and benchmark different aspects of the new phaseless AF QMC method.…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the…