相关论文: Semistochastic Heat-bath Configuration Interaction…
The electronically excited states of methylene (CH$_2$), ethylene (C$_2$H$_4$), butadiene (C$_4$H$_6$), hexatriene (C$_6$H$_8$), and ozone (O$_3$) have long proven challenging due to their complex mixtures of static and dynamic…
We investigate correlation-enhanced low temperature quantum thermometry. Recent studies have revealed that bath-induced correlations can enhance the low-temperature estimation precision even starting from an uncorrelated state. However, a…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
It is crucial to reduce the resources required to run quantum algorithms and simulate physical systems on quantum computers due to coherence time limitations. With regards to Hamiltonian simulation, a significant effort has focused on…
We have proposed a cluster heat bath method in Monte Carlo simulations of Ising models in which one of the possible spin configurations of a cluster is selected in accordance with its Boltzmann weight. We have argued that the method…
Predicting the behaviors of Hamiltonian systems has been drawing increasing attention in scientific machine learning. However, the vast majority of the literature was focused on predicting separable Hamiltonian systems with their kinematic…
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals…
We identify the dominant computational cost within the recently introduced stochastic and internally contracted FCIQMC-NEVPT2 method for large active space sizes. This arises from the contribution to the four-body intermediates arising from…
One approach for solving interacting many-fermion systems is the configuration-interaction method, also sometimes called the interacting shell model, where one finds eigenvalues of the Hamiltonian in a many-body basis of Slater determinants…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
Identifying robust designs for multi-energy systems is computationally challenging. As rigorous approaches are often computationally intractable, heuristics are employed to generate candidate designs. One example is the feasibility…
Nanophotonics systems have recently been studied under the perspective of non-Hermitian physics. Given their potential for wavefront control, nonlinear optics and quantum optics, it is crucial to develop predictive tools to assist their…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
Controlling building electric loads could alleviate the increasing grid strain caused by the adoption of renewables and electrification. However, current approaches that automatically setback thermostats on the hottest day compromise their…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…