Related papers: Phaseless auxiliary field quantum Monte Carlo with…
The nuclear shell model is known to describe the properties of various nuclei extremely well. However, the auxiliary-field quantum Monte Carlo calculations cannot be applied to it with general interactions due to the sign problem. The model…
We develop a projective quantum Monte Carlo algorithm of the Hirsch-Fye type for obtaining ground state properties of the Anderson impurity model. This method is employed to solve the self-consistency equations of dynamical mean field…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
The magnetization process of a frustrated spin-1/2 spin-dimer model on a square lattice is investigated by means of a sign-problem-free quantum Monte Carlo algorithm developed recently. Rich field-induced quantum phases are discovered. We…
The application of state-of-the-art machine learning techniques to statistical physic problems has seen a surge of interest for their ability to discriminate phases of matter by extracting essential features in the many-body wavefunction or…
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
We examine the two-dimensional $t{-}J$ model by using variational approach combined with well established quantum Monte Carlo techniques [S. Sorella {\it et al.}, \prl {\bf 88}, 117002 (2002)] that are used to improve systematically the…
In a recent study we have reported a new type of trial wave function symmetric under the exchange of particles and which is able to describe a supersolid phase. In this work, we use the diffusion Monte Carlo method and this model wave…
We reformulate the projected imaginary-time evolution of Full Configuration Interaction Quantum Monte Carlo in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wavefunction parameterizations,…
Phaseless auxiliary-field quantum Monte Carlo (AFQMC) has in several cases been found to perform well on strongly correlated systems. Here, we benchmark the method for three iron-sulfur clusters ([2Fe-2S], [4Fe-4S], and the FeMo cofactor)…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo calculations (AFQMC). Focusing on the case of Abelian symmetries, we show that the computational cost of most steps of an AFQMC…
We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
For optimal accuracy, auxiliary-field quantum Monte Carlo (AFQMC) requires trial states consisting of multiple Slater determinants. We develop an efficient algorithm to select the determinants from an AFQMC random walk eliminating the need…
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…
We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…
The diffusion quantum Monte Carlo method is extended to solve the old theoretical physics problem of many-electron atoms and ions in intense magnetic fields. The feature of our approach is the use of adiabatic approximation wave functions…