Zobrazeno 1 - 10
of 287
pro vyhledávání: '"Booth, George H."'
We present an effective ansatz for the wave function of correlated electrons that brings closer the fields of machine learning parameterizations and tensor rank decompositions. We consider a CANDECOMP/PARAFAC (CP) tensor factorization of a general ba
Externí odkaz:
http://arxiv.org/abs/2407.11779
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The inferred states
Externí odkaz:
http://arxiv.org/abs/2403.12275
Autor:
Rath, Yannic, Booth, George H.
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate non-local electr
Externí odkaz:
http://arxiv.org/abs/2402.11097
Predicting the properties of strongly correlated materials is a significant challenge in condensed matter theory. The widely used dynamical mean-field theory faces difficulty in solving quantum impurity models numerically. Hybrid quantum--classical a
Externí odkaz:
http://arxiv.org/abs/2312.04105
Autor:
Scott, Charles J. C., Booth, George H.
Publikováno v:
Scott and Booth, Phys. Rev. Lett., 132, 076401 (2024)
We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous two-point correl
Externí odkaz:
http://arxiv.org/abs/2307.13584
Publikováno v:
Quantum 8, 1245 (2024)
We present a generalized framework to adapt universal quantum state approximators, enabling them to satisfy rigorous normalization and autoregressive properties. We also introduce filters as analogues to convolutional layers in neural networks to inc
Externí odkaz:
http://arxiv.org/abs/2306.05917
Autor:
Rath, Yannic, Booth, George H.
Publikováno v:
Physical Review B, 107(20), 205119 (2023)
We present a general framework for the efficient simulation of realistic fermionic systems with modern machine learning inspired representations of quantum many-body states, towards a universal tool for ab initio electronic structure. These machine l
Externí odkaz:
http://arxiv.org/abs/2302.01099
Publikováno v:
Journal of Chemical Physics, 158, 12 (2023)
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is achieved by rigorously expanding the self-energy in ord
Externí odkaz:
http://arxiv.org/abs/2301.09107
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 10, 2769-2791
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to recombine thes
Externí odkaz:
http://arxiv.org/abs/2210.14561
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function based appr
Externí odkaz:
http://arxiv.org/abs/2208.07205