Related papers: A variational Monte Carlo approach for core excita…
The introduction of Neural Quantum States (NQS) has recently given a new twist to variational Monte Carlo (VMC). The ability to systematically reduce the bias of the wave function ansatz renders the approach widely applicable. However,…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of…
We consider the use of a Kinetic Monte Carlo approach for the description of non-equilibrium bosonic systems, taking non-resonantly excited exciton-polariton condensates and bosonic cascade lasers as examples. In the former case, the…
Scientific computing has long relied on double precision (64-bit floating point) arithmetic to guarantee accuracy in simulations of real-world phenomena. However, the growing availability of hardware accelerators such as Graphics Processing…
We present a modification to variational Monte Carlo's linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the traditional ground state variational principle and our…
We propose a novel wave function partitioning method that integrates deep-learning variational Monte Carlo with ans\"atze based on generalized product functions. This approach effectively separates electronic wave functions (WFs) into…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
The variational Monte Carlo method is used to find the ground state of six quarks confined to a cavity of diameter R_c, interacting via an assumed non-relativistic constituent quark model (CQM) Hamiltonian. We use a flux-tube model…
A paramount goal in the field of nuclear physics is to unify ab-initio treatments of bound and unbound states. The position-space quantum Monte Carlo (QMC) methods have a long history of successful bound state calculations in light systems…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
We present a method to model the interaction and the dynamics of atoms excited to Rydberg states. We show a way to solve the optical Bloch equations for laser excitation of the frozen gas in good agreement with the experiment. A second…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The…
We investigate two kinds of extensions for the variational Monte Carlo (VMC) method with the Pfaffian in the nuclear shell-model calculations. One is the extension to odd-mass nuclei, for which we find a new Pfaffian expression of the VMC…
Variational wave functions used in the variational Monte Carlo (VMC) method are extensively improved to overcome the biases coming from the assumed variational form of the wave functions. We construct a highly generalized variational form…
We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…
We present a new approach to the study of equilibrium properties in many-body quantum physics. Our method takes inspiration from Density Matrix Quantum Monte Carlo and incorporates new crucial features. First of all, the dynamics is…