相关论文: Generalized Many-Body Expanded Full Configuration …
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We find a mapping between the attractive Fermi-Hubbard model and the repulsive Bose-Hubbard model at finite temperature and at imaginary chemical potential $\mu =i\theta$. We show, by using a large $N$-expansion, that the partition…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Recent developments of experimental techniques in the field of ultra-cold gases open a path to study the crossover from 'few' to 'many' on the quantum level. In this case, accurate description of inter-particle correlations is very…
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…
A general field-theoretical description of many-fermion systems, with or without quenched disorder, is developed. Starting from the Grassmannian action for interacting fermions, we first bosonize the theory by introducing composite matrix…
We present three modifications to our recently introduced fast randomized iteration method for full configuration interaction (FCI-FRI) and investigate their effects on the method's performance for Ne, H$_2$O, and N$_2$. The initiator…
The Lipkin-Meshkov-Glick (LMG) model was devised to test the validity of different approximate formalisms to treat many-particle systems. The model was constructed to be exactly solvable and yet non-trivial, in order to capture some of the…
We generate translationally invariant systems exhibiting many-body localization from All-Bands- Flat single particle lattice Hamiltonians dressed with suitable short-range many-body interactions. This phenomenon - dubbed Many-Body Flatband…
We study the phase diagram at finite temperature of a system of Fermi particles on the sites of the Bethe lattice with coordination number z and interacting through onsite U and nearest-neighbor V interactions. This is a physical…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
The apparent randomness of chaotic eigenstates in interacting quantum systems hides subtle correlations dynamically imposed by their finite energy per particle. These correlations are revealed when Berrys approach for chaotic eigenfunctions…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…