Related papers: Phaseless auxiliary-field quantum Monte Carlo meth…

Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…

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,…

We present an exact quantum Monte Carlo method for spin systems coupled to dissipative bosonic baths which makes use of nonlocal wormhole updates to simulate the retarded spin-flip interactions originating from an off-diagonal spin-boson…

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…

We report on the most recent applications of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. The equation of state (EOS) for pure neutron matter in both normal and BCS phase and the superfluid gap in the low--density regime are…

We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio…

Recently, Bi-based compounds have attracted attentions because of the strong spin-orbit coupling (SOC). In this work, we figured out the role of SOC in ABi$_{3}$ (A=Sr and Ba) by theoretical investigation of the band structures, phonon…

Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by a trial wave function that…

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 derive an effective Hamiltonian which describes the dynamics of electrons in the conduction band of transition metal dichalcogenides (TMDC) in the presence of perpendicular electric and magnetic fields. We discuss in detail both the…

We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…

This paper proposes an efficient method for the simultaneous estimation of the state of a quantum system and the classical parameters that govern its evolution. This hybrid approach benefits from efficient numerical methods for the…

Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…

Tunable synthetic spin-orbit coupling (s-SOC) is one of the key challenges in various quantum systems, such as ultracold atomic gases, topological superconductors, and semiconductor quantum dots. Here we experimentally demonstrate…

In this article, we study mathematically and numerically the ground states of three-component rotating spin-orbit coupled (SOC) spin-1 Bose-Einstein condensates modeled by the coupled Gross-Pitaevskii equations (CGPEs). Firstly, we…

We introduce an efficient approach to implement neural network quantum states (NNQS) as trial wavefunctions in auxiliary-field quantum Monte Carlo (AFQMC). NNQS are a recently developed class of variational ans\"atze capable of flexibly…

We present a numerical quantum Monte Carlo (QMC) method for simulating the 3D phase transition on the recently proposed fuzzy sphere [Phys. Rev. X 13, 021009 (2023)]. By introducing an additional $SU(2)$ layer degree of freedom, we…

We derive a phase-entanglement criterion for two bosonic modes which is immune to number fluc- tuations, using the generalized Moore-Penrose inverse to normalize the phase-quadrature operator. We also obtain a phase-squeezing criterion that…

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…

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…