Related papers: Optimization of ground and excited state wavefunct…
These lectures given to graduate students in high energy physics, provide an introduction to Monte Carlo methods. After an overview of classical numerical quadrature rules, Monte Carlo integration together with variance-reducing techniques…
Here, a dichotomy of particles and waves is employed in a quantum Monte Carlo calculation of interacting electrons. Through the creation and propagation of concurrent stochastic ensembles of walkers in physical space and in Hilbert space…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
A generalized version of the valence-bond Monte Carlo method is used to study ground state properties of the 1+1 dimensional quantum $Q$-state Potts models. For appropriate values of $Q$ these models can be used to describe interacting…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
A new theoretical method is proposed to describe the ground and excited cluster states of atomic nuclei. The method utilizes the equation-of-motion of the Gaussian wave packets to generate the basis wave functions having various cluster…
High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local…
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose…
We propose a method to calculate wave functions and energies not only of the ground state but also of low-lying excited states using a deep neural network and the unsupervised machine learning technique. For systems composed of identical…
We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
In a previous paper (http://www.phys.uri.edu/people/nightingale/publications.html, chem-ph/9406003) we developed a form of variational trial wave function and applied it to van der Waals clusters: five or less atoms of Ar and Ne modeled by…
An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC)…
We demonstrate that a broad class of excited state variational principles is not size consistent. In light of this difficulty, we develop and test an approach to excited state optimization that transforms between variational principles in…
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…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
We extend Quantum Computing Quantum Monte Carlo (QCQMC) beyond ground-state energy estimation by systematically constructing the quantum circuits used for state preparation. Replacing the original Variational Quantum Eigensolver (VQE)…
Modern quantum Monte Carlo (QMC) methods often capture electron correlation through both explicitly correlating Jastrow factors and small to mid-sized configuration interaction (CI) expansions. Here, we study the additional optimization…
The two-dimensional Wigner crystals are studied with the variational quantum Monte Carlo method. The close relationship between the ground-state wavefunction and the collective excitations in the system is illustrated, and used to guide the…
Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are…