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Twisted graphene superlattices: resonating valence bond states and magnetic properties.
J Phys Condens Matter
July 2024
Departamento de Materia Condensada, Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México, C.P. 01000, Mexico.
Resonating valence bond (RVB) states are fundamental for understanding quantum spin liquids in two-dimensional (2D) systems. The RVB state is a collective phenomenon in which spins are uncoupled. 2D lattices such as triangular, honeycomb, and dice lattices were investigated using the Hubbard model and exact diagonalization method.
View Article and Find Full Text PDFThermodynamics of resonating-valence-bond states toward the understanding of quantum spin liquid phenomena.
Phys Chem Chem Phys
June 2024
Departamento de Materia Condensada, Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, Ciudad de México C.P. 01000, Mexico.
A quantum spin liquid (QSL) is a state of matter in which spins do not exhibit magnetic order. In contrast to paramagnets, the spins in a QSL interact strongly, similar to conventional ordered magnets; however the thermodynamic stability of QSLs is rarely studied. Here, the thermodynamic properties of centered hexagon nanoclusters were investigated using the Hubbard model, which was solved using exact numerical diagonalization.
View Article and Find Full Text PDFModular Cluster Circuits for the Variational Quantum Eigensolver.
J Phys Chem A
October 2023
Department of Chemistry, University of New Brunswick, 30 Dineen Dr,Fredericton, New Brunswick E3B 5A3, Canada.
The variational quantum eigensolver algorithm recently became a popular method to compute the quantum chemical properties of molecules on noisy intermediate scale quantum (NISQ) devices. In order to avoid noise accumulation from the NISQ device in the quantum circuit, it is important to keep the so-called quantum depth of the circuit at a minimum, defined as the minimum number of quantum gates that must be operated sequentially. In the present work, we introduce a modular 2-qubit cluster circuit that allows for the design of a shallow-depth quantum circuit compared to previously proposed architectures without loss of chemical accuracy.
View Article and Find Full Text PDFSolid-state quantum chemistry with ΘΦ (ThetaPhi): Spin-liquids, superconductors, and magnetic superstructures made computationally available.
J Comput Chem
August 2021
Institut für anorganische Chemie, RWTH Aachen University Aachen, Germany, Shenzhen, China.
We present a standalone ΘΦ (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum-chemical solid-state calculations processed through various tools projecting them to the atomic basis states as an input and to perform on top of this an analysis of so derived electronic structure which includes (among other options) the possibility to obtain a superconducting (Bardeen-Cooper-Schrieffer, BCS), spin-liquid (resonating valence bond, RVB) states/phases as solutions of the electronic structure problem along with the magnetically ordered phases with an arbitrary pitch (magnetic superstructure) vector. Remarkably, different solutions of electronic-structure problems come out as temperature-dependent (exemplified by various superconducting and spin-liquid phases) which feature is as well implemented. All that is exemplified by model calculations on 1D chain, 2D square lattice as well as on more realistic superconducting doped graphene, magnetic phases of iron, and spin-liquid and magnetically ordered states of a simplest nitrogen-based copper pseudo-oxide, CuNCN, resembling socalled metal-oxide framework (MOF) phases by the atomic interlinkage.
View Article and Find Full Text PDFTurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo.
J Chem Phys
May 2020
International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy.
TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.
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