Related papers: Auxiliary-field quantum Monte Carlo method with se…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
We present a finite-temperature canonical-ensemble determinant quantum Monte Carlo algorithm that enforces an exact fermion number and enables stable simulations of correlated lattice fermions. We propose a stabilized QR update that reduces…
Recently developed pair coupled cluster doubles (pCCD) theory successfully reproduces doubly occupied configuration interaction (DOCI) with mean field cost. However, the projective nature of pCCD makes the method non-variational and thus…
We calculate the ground-state properties of unpolarized two-component Fermi gas by the diffusion quantum Monte Carlo (DMC) methods. Using an extrapolation to the zero effective range of the attractive two-particle interaction, we find…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
We marry tensor network states (TNS) and projector quantum Monte Carlo (PMC) to overcome the high computational scaling of TNS and the sign problem of PMC. Using TNS as trial wavefunctions provides a route to systematically improve the sign…
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…
The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are…
We apply a diagrammatic Monte Carlo method to the problem of an impurity interacting resonantly with a homogeneous Fermi bath for a quasi-two-dimensional setup. Notwithstanding the series divergence, we can show numerically that the three…
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
We introduce QC-CBT-AFQMC, a hybrid algorithm that incorporates computational basis tomography (CBT) into the quantum-classical auxiliary-field quantum Monte Carlo (QC-AFQMC) method proposed by Huggins et al. [Nature 603, 416-420 (2022)],…
We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
The influence of strong electron-electron interactions and Wigner-molecule (WM) formation on the spectra of $2e$ singlet-triplet double-dot Si qubits is presented based on a full configuration interaction (FCI) approach that incorporates…
We present an ab-initio dynamical configuration interaction (DCI) study of free- and Mg-porphyrin. DCI is a recently developed active space theory based on the L\"owdin downfolding technique. In the active space, static correlation is…
We study a resonant Bose-Fermi mixture at zero temperature by using the fixed-node diffusion Monte Carlo method. We explore the system from weak to strong boson-fermion interaction, for different concentrations of the bosons relative to the…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…