Related papers: Excited Pfaffians: Generalized Neural Wave Functio…

Variational wave functions containing electronic pairing and suppressed charge fluctuations (i.e., projected BCS states) have been proposed as the paradigm for disordered magnetic systems (including spin liquids). Here we discuss the…

Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…

We apply the eigenvectors from a variational analysis to successfully extract the wave functions of even-parity excited states of the nucleon, including the Roper. We explore the first four states in the spectrum excited by the standard…

Neural quantum states (NQS) are a promising ansatz for solving many-body quantum problems due to their inherent expressiveness. Yet, this expressiveness can only be harnessed efficiently for treating identical particles if the suitable…

Neural networks are emerging as a powerful tool for determining the quantum states of interacting many-body fermionic systems. The standard approach trains a neural-network ansatz by minimizing the mean local energy estimated from Monte…

We discuss differences and similarities between variational Monte Carlo approaches that use conventional and artificial neural network parameterizations of the ground-state wave function for systems of fermions. We focus on a relatively…

The Pfaffian quantum Hall states, which can be viewed as involving pairing either of spin-polarized electrons or of composite fermions, are generalized by finding the exact ground states of certain Hamiltonians with k+1-body interactions,…

We extend the notion of quantum blob studied in previous work to excited states of the generalized harmonic oscillator in n dimensions. This extension is made possible by Fermi's observation in 1930 that the state of a quantum system may be…

It is believed that one of the first useful applications for a quantum computer will be the preparation of groundstates of molecular Hamiltonians. A crucial task involving state preparation and readout is obtaining physical observables of…

We employ a generalized variational principle to improve the stability, reliability, and precision of fully excited-state-specific complete active space self-consistent field theory. Compared to previous approaches that similarly seek to…

Representing a target quantum state by a compact, efficient variational wave-function is an important approach to the quantum many-body problem. In this approach, the main challenges include the design of a suitable variational ansatz and…

We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states of Entwistle $\textit{et al.}$ [M. T. Entwistle $\textit{et al.}$, Nat. Commun. $\textbf{14}$,…

We study mesons on the lattice with a special focus on excited states. For that purpose we construct several quark sources with different spatial smearings, including p-waves. These quark sources are then combined with the appropiate Dirac…

Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We…

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied to accurately describe electronic wave…

Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…

We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an…

Normal states of the attractive Hubbard model, especially in two dimension, are studied in the light of a transition from a Fermi liquid to an insulating or gapped state. A series of variational Monte Carlo calculations with better…

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method [J. Chem. Phys. 145, 081103…

Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since the applicability of these simulation techniques is limited…