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We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the…
We present a numerical method to evaluate worldline (WL) path integrals defined on a curved Euclidean space, sampled with Monte Carlo (MC) techniques. In particular, we adopt an algorithm known as YLOOPS with a slight modification due to…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…
We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the…
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…
Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the energy input compensated by metal-hydrogen bond formation.…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Efficient quantum Monte Carlo update schemes called directed loops have recently been proposed, which improve the efficiency of simulations of quantum lattice models. We propose to generalize the detailed balance equations at the local…
Monte Carlo Localization is a widely used approach in the field of mobile robotics. While this problem has been well studied in the 2D case, global localization in 3D maps with six degrees of freedom has so far been too computationally…
Optimizing highly complex cost/energy functions over discrete variables is at the heart of many open problems across different scientific disciplines and industries. A major obstacle is the emergence of many-body effects among certain…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo, with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions. Following our previous introduction of fixed-phase…
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work [A. J. Williamson et al., Phys. Rev.…
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…