Related papers: Higher Order Auxiliary Field Quantum Monte Carlo M…
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our implementation to solids. We use a singular value…
In the absence of a fermion sign problem, auxiliary field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More…
Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article we investigate the application of AFQMC…
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which…
Since the inception of the dynamical mean-field theory, numerous numerical studies have relied on the Hirsch-Fye quantum Monte Carlo (HF-QMC) method for solving the associated impurity problem. Recently developed continuous-time algorithms…
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 use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Auxiliary-field quantum Monte Carlo methods enable the calculation of thermal and ground state properties of correlated quantum many-body systems in model spaces that are many orders of magnitude larger than those that can be treated by…
Many experimentally-accessible, finite-sized interacting quantum systems are most appropriately described by the canonical ensemble of statistical mechanics. Conventional numerical simulation methods either approximate them as being coupled…
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…
We show how symmetry properties can be used to greatly increase the accuracy and efficiency in auxiliary-field quantum Monte Carlo (AFQMC) calculations of electronic systems. With the Hubbard model as an example, we study symmetry…
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…
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr2 molecule is an…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
We investigate the viability of the phaseless finite temperature auxiliary field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and finite…
Using trial wavefunctions prepared on quantum devices to reduce the bias of auxiliary-field quantum Monte Carlo (QC-AFQMC) has established itself as a promising hybrid approach to the simulation of strongly correlated many body systems.…
Exotic quantum phases and phase transition in the strongly interacting Dirac systems has attracted tremendous interests. On the other hand, non-Hermitian physics, usually associated with dissipation arising from the coupling to environment,…
We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…