相关论文: Semistochastic Heat-bath Configuration Interaction…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
Heat exchanger network synthesis exploits excess heat by integrating process hot and cold streams and improves energy efficiency by reducing utility usage. Determining provably good solutions to the minimum number of matches is a bottleneck…
We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches ``work'' at equilibrium, their application to many-body nonequilibrium…
We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a…
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…
We consider a class of non-standard, two-dimensional (2D) Hamiltonian models that may show features of active particle dynamics, and therefore, we refer to these models as active Hamiltonian (AH) systems. The idea is to consider a spin…
Iterative Hessian sketch (IHS) is an effective sketching method for modeling large-scale data. It was originally proposed by Pilanci and Wainwright (2016; JMLR) based on randomized sketching matrices. However, it is computationally…
The performance of many hard combinatorial problem solvers depends strongly on their parameter settings, and since manual parameter tuning is both tedious and suboptimal the AI community has recently developed several algorithm…
A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comprises of initiation, propagation and termination steps,…
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent the effects of the bath, the reservoir…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Accurately describing strongly correlated electronic systems remains a central challenge in quantum chemistry, as electron-electron interactions give rise to complex many-body wavefunctions that are difficult to capture with conventional…
Bounding the correlations predicted by quantum theory is an important challenge in quantum information science. Today's leading approach is semidefinite programming relaxations, but existing methods still cannot account for many relevant…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
Heat-bath algorithmic cooling (HBAC) provides algorithmic ways to improve the purity of quantum states. These techniques are complex iterative processes that change from each iteration to the next and this poses a significant challenge to…
We develop an efficient and robust approach to Hamiltonian identification for multipartite quantum systems based on the method of compressed sensing. This work demonstrates that with only O(s log(d)) experimental configurations, consisting…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…