We propose a new variational Monte Carlo (VMC) approach based on the Krylov subspace for large-scale shell-model calculations. A random walker in the VMC is formulated with the M-scheme representation, and samples a small number of configurations from a whole Hilbert space stochastically. This VMC framework is demonstrated in the shell-model calculations of 48Cr and 60Zn, and we discuss its relation to a small number of Lanczos iterations. By utilizing the wave function obtained by the conventional particle-hole-excitation truncation as an initial state, this VMC approach provides us with a sequence of systematically improved results.We propose a new variational Monte Carlo (VMC) approach based on the Krylov subspace for large-scale shell-model calculations. A random walker in the VMC is formulated with the M-scheme representation, and samples a small number of configurations from a whole Hilbert space stochastically. This VMC framework is demonstrated in the shell-model calculations of 48Cr and 60Zn, and we discuss its relation to a small number of Lanczos iterations. By utilizing the wave function obtained by the conventional particle-hole-excitation truncation as an initial state, this VMC approach provides us with a sequence of systematically improved results.

arXiv:1305.1995Physics Letters BMay 14, 20134 citations

Time-Dependent Variational Monte Carlo

Federico Becca, Sandro Sorella

Cambridge University Press eBooksNov 29, 20170 citations

Generalized Lanczos method for systematic optimization of neural-network quantum states

Jia-Qi Wang, Rong-Qiang He, Zhong-Yi Lu

Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on neural-network quantum states (NQSs), achieving ground state energies with accuracy comparable to or surpassing traditional methods such as variational Monte Carlo methods, density matrix renormalization group, and quantum Monte Carlo methods. Here, we combine supervised learning, variational Monte Carlo (VMC), and the Lanczos method to develop a systematic approach to improving the NQSs of many-body systems, which we refer to as the NQS Lanczos method. The algorithm mainly consists of two parts: the supervised learning part and the VMC optimization part. Through supervised learning, the Lanczos states are represented by the NQSs. Through VMC, the NQSs are further optimized. We analyze the reasons for the underfitting problem and demonstrate how the NQS Lanczos method systematically improves the energy in the highly frustrated regime of the two-dimensional Heisenberg $J_1$ - $J_2$ model. Compared to the existing method that combines the Lanczos method with the restricted Boltzmann machine, the primary advantage of the NQS Lanczos method is its linearly increasing computational cost.Recently, artificial intelligence for science has made significant inroads into various fields of natural science research. In the field of quantum many-body computation, researchers have developed numerous ground state solvers based on neural-network quantum states (NQSs), achieving ground state energies with accuracy comparable to or surpassing traditional methods such as variational Monte Carlo methods, density matrix renormalization group, and quantum Monte Carlo methods. Here, we combine supervised learning, variational Monte Carlo (VMC), and the Lanczos method to develop a systematic approach to improving the NQSs of many-body systems, which we refer to as the NQS Lanczos method. The algorithm mainly consists of two parts: the supervised learning part and the VMC optimization part. Through supervised learning, the Lanczos states are represented by the NQSs. Through VMC, the NQSs are further optimized. We analyze the reasons for the underfitting problem and demonstrate how the NQS Lanczos method systematically improves the energy in the highly frustrated regime of the two-dimensional Heisenberg $J_1$-$J_2$ model. Compared to the existing method that combines the Lanczos method with the restricted Boltzmann machine, the primary advantage of the NQS Lanczos method is its linearly increasing computational cost.

arXiv:2502.01264Physical review. B./Physical review. BJan 13, 20261 citation

Variational Monte Carlo

James E. Gubernatis, Naoki Kawashima, Philipp Werner

Cambridge University Press eBooksJan 31, 20161 citation

Generalized Lanczos algorithm for variational quantum Monte Carlo

Sandro Sorella

We show that the standard Lanczos algorithm can be efficiently implemented statistically and self-consistently improved, using the stochastic reconfiguration method, which has been recently introduced to stabilize the Monte Carlo sign problem instability. With this scheme a few Lanczos steps over a given variational wave function are possible even for large size as a particular case of a more general and more accurate technique that allows to obtain lower variational energies. This method has been tested extensively for a strongly correlated model like the $t\ensuremath{-}J$ model. With the standard Lanczos technique it is possible to compute any kind of correlation functions, with no particular computational effort. By using the fact that the variance $〈{H}^{2}〉\ensuremath{-}〈H{〉}^{2}$ is zero for an exact eigenstate, we show that the approach to the exact solution with few Lanczos iterations is indeed possible even for $\ensuremath{\sim}100$ electrons for reasonably good initial wave functions. The variational stochastic reconfiguration technique presented here allows in general a many-parameter energy optimization of any computable many-body wave function, including for instance generic long-range Jastrow factors and arbitrary site-dependent orbital determinants. This scheme improves further the accuracy of the calculation, especially for long-distance correlation functions.We show that the standard Lanczos algorithm can be efficiently implemented statistically and self-consistently improved, using the stochastic reconfiguration method, which has been recently introduced to stabilize the Monte Carlo sign problem instability. With this scheme a few Lanczos steps over a given variational wave function are possible even for large size as a particular case of a more general and more accurate technique that allows to obtain lower variational energies. This method has been tested extensively for a strongly correlated model like the $t\ensuremath{-}J$ model. With the standard Lanczos technique it is possible to compute any kind of correlation functions, with no particular computational effort. By using the fact that the variance $〈{H}^{2}〉\ensuremath{-}〈H{〉}^{2}$ is zero for an exact eigenstate, we show that the approach to the exact solution with few Lanczos iterations is indeed possible even for $\ensuremath{\sim}100$ electrons for reasonably good initial wave functions. The variational stochastic reconfiguration technique presented here allows in general a many-parameter energy optimization of any computable many-body wave function, including for instance generic long-range Jastrow factors and arbitrary site-dependent orbital determinants. This scheme improves further the accuracy of the calculation, especially for long-distance correlation functions.

arXiv:cond-mat/0009149Physical review. B, Condensed matterJun 19, 2001368 citations

J_1

J_2

model. Compared to the existing method that combines the Lanczos method with the restricted Boltzmann machine, the primary advantage of the NQS Lanczos method is its linearly increasing computational cost.