Related papers: Basis set incompleteness errors in fixed-node diff…
A simple and stable method for computing accurate expectation values of observable with Variational Monte Carlo (VMC) or Diffusion Monte Carlo (DMC) algorithms is presented. The basic idea consists in replacing the usual ``bare'' estimator…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
An important objective in biomedical risk assessment is estimation of minimum exposure levels that induce a pre-specified adverse response in a target population. The exposure/dose points in such settings are known as Benchmark Doses…
The current investigation focuses on detailed analysis of the anchor based optimization approach (ABOA), its comparison with alternative global fitting protocols and on the global analysis of the truncation of basis effects in the…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The potential energy curve of the F$_2$ molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable (the first and second…
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum chemical approaches. DMC with the fixed-node approximation…
We present the explicit bonding Reaction ensemble Monte Carlo (eb-RxMC) method, designed to sample reversible bonding reactions in macromolecular systems in thermodynamic equilibrium. Our eb-RxMC method is based on the Reaction ensemble…
In this paper we present detailed simulations with asymmetric initial beam settings in the context of the proposed Future Circular Collider e+e- (FCC-ee) using the Xsuite framework. We compare simulated equilibrium bunch sizes and…
In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating realistic systems with large numbers of electrons. This…
We analyze the problem of eliminating finite-size errors from quantum Monte Carlo (QMC) energy data. We demonstrate that both (i) adding a recently proposed [S. Chiesa et al., Phys. Rev. Lett. 97, 076404 (2006)] finite-size correction to…
The Spherical Fourier-Bessel (SFB) basis, in separating the angular and radial modes of the power spectrum, permits a targeted identification and mitigation of systematics in clustering surveys while retaining more cosmological signal than…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
We extract the leading effective range corrections to the equation of state of the unitary Fermi gas from ab initio fixed-node quantum Monte Carlo (FNQMC) calculations in a periodic box using a density functional theory (DFT), and show them…