Related papers: Unbiasing Fermionic Auxiliary-Field Quantum Monte …
Quantum computing is a promising way to systematically solve the longstanding computational problem, the ground state of a many-body fermion system. Many efforts have been made to realise certain forms of quantum advantage in this problem,…
The thermodynamic properties of the unitary Fermi gas (UFG) have recently been measured to unprecedented accuracy at the MIT. In particular, these measurements provide an improved understanding of the regime below T/eF ~ 0.20, where a…
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…
We discuss the Auxiliary Field Quantum Monte Carlo (AFQMC) method applied to dilute neutron matter at finite temperatures. We formulate the discrete Hubbard-Stratonovich transformation for the interaction with finite effective range which…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
We propose a new version of the matrix product (MP) states approach to the description of quantum spin chains, which allows one to construct MP states with certain total spin and its z-projection. We show that previously known MP…
While general quantum many-body systems require exponential resources to be simulated on a classical computer, systems of non-interacting fermions can be simulated exactly using polynomially scaling resources. Such systems may be of…
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…
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomography using matchgate shadows. The workflow operates within an…
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in optical upconversion to the design of organic light-emitting…
We propose a new sampling method to calculate the ground state of interacting quantum systems. This method, which we call the adaptive sampling quantum monte carlo (ASQMC) method utilises information from the high temperature density matrix…
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
Determinant Quantum Monte Carlo (DQMC) provides numerically exact solutions for strongly correlated fermionic systems but faces significant computational challenges with increasing system size. While submatrix updates were originally…
A series of calculations for the first- and second-row post-d elements (Ga-Br and In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method is formulated in a Hilbert space defined by any…
Data representation in quantum state space offers an alternative function space for machine learning tasks. However, benchmarking these algorithms at a practical scale has been limited by ineffective simulation methods. We develop a quantum…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve, is emblematic of the competing…
We explore a novel and straightforward solution to the sign problem that has plagued the Auxiliary-field Monte Carlo (AFMC) method applied to many-body systems for more than a decade. We present a solution to the sign problem that has…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
Building on recent solutions of the fermion sign problem for specific models we present two continuous-time quantum Monte Carlo methods for efficient simulation of mass-imbalanced Hubbard models on bipartite lattices at half-filling. For…