相关论文: TurboRVB: a many-body toolkit for {\it ab initio} …

Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…

A quantum Monte Carlo method is introduced to optimize excited state trial wavefunctions. The method is applied in a correlation function Monte Carlo calculation to compute ground and excited state energies of bosonic van der Waals clusters…

RISC-V provides a flexible and scalable platform for applications ranging from embedded devices to high-performance computing clusters. Particularly, its RISC-V Vector Extension (RVV) becomes of interest for the acceleration of AI…

We use a convolutional restricted Boltzmann machine (CRBM) neural network to construct a variational wave function (WF) for the Hubbard model on a square lattice and study it using the variational Monte Carlo (VMC) method. In the wave…

Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…

An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…

We describe a numerical many-body technique that is based on both tensor networks and quantum Monte Carlo. The variational ansatz is a tensor network that can harvest volume-law entanglement. It is constructed from a tensor train to which…

We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…

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…

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…

The Rocket Chip Generator uses a collection of parameterized processor components to produce RISC-V-based SoCs. It is a powerful tool that can produce a wide variety of processor designs ranging from tiny embedded processors to complex…

While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…

The computation of the ground state (i.e. the eigenvector related to the smallest eigenvalue) is an important task in the simulation of quantum many-body systems. As the dimension of the underlying vector space grows exponentially in the…

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, has been recently realized in ultracold optical…

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and…

Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…

We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…

High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…

Continuous variable (CV) quantum computation offers an alternative to qubit-based computing by exploiting the infinite-dimensional Hilbert space of bosonic modes. Despite recent progress, superconducting platforms have yet to demonstrate a…