Related papers: Geminal embedding scheme for optimal atomic basis …
Numerical simulations of waves in highly heterogeneous media have important applications, but direct computations are prohibitively expensive. In this paper, we develop a new generalized multiscale finite element method with the aim of…
The multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty quantification in PDE models. It combines approximations at different levels of accuracy using a hierarchy of…
Neural-network variational Monte Carlo (NNVMC) has emerged as a powerful tool for solving quantum many-body problems, yet systematic pathways for improving its accuracy remain largely heuristic. Here, we introduce a physically motivated…
We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new…
We propose an accurate variational Monte Carlo method applicable in the presence of the strong spin-orbit interaction. Our variational wave functions consist of generalized Pfaffian-Slater wave functions that involve mixtures of singlet and…
The antisymmetrized geminal power (AGP) wavefunction has a long history and is known by different names in various chemical and physical problems. There has been recent interest in using AGP as a starting point for strongly correlated…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
In this work, we address the systematic biases and random errors stemming from finite step sizes encountered in diffusion simulations. We introduce the Effective Geometry Monte Carlo (EG-MC) simulation algorithm which modifies the geometry…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
This monograph presents advancements in Airborne Gamma-Ray Spectrometry (AGRS), a critical tool for emergency response to radiological incidents such as severe nuclear accidents or nuclear weapon detonations. Current AGRS calibration and…
This study proposes an extension of the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulation in an arbitrary Lagrangian-Eulerian (ALE) formulation in unstructured mesh. The ALE method is achieved by subdividing…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
We present a method for optimizing the location of the fermion ground-state nodes using a combination of diffusion Monte Carlo (DMC) and projected gradient descent (PGD). A PGD iteration shifts the parameters of an arbitrary node-fixing…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…