相关论文: Semistochastic Heat-bath Configuration Interaction…
Heat-bath algorithmic cooling (AC) of spins is a theoretically powerful effective cooling approach, that (ideally) cools spins with low polarization exponentially better than cooling by reversible entropy manipulations alone. Here, we…
High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…
Heat exchanged between an open quantum system and its environment exhibits fluctuations that carry crucial signatures of the underlying dynamics. Within the well-established two-point measurement scheme, we identify a 'heat operator,' whose…
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible…
Both the power-dissipation and cost of massive multiple-input multiple-output (mMIMO) systems may be substantially reduced by using low-resolution analog-to-digital converters (LADCs) at the receivers. However, both the coarse quantization…
Hamilton's equations of motion form a fundamental framework in various branches of physics, including astronomy, quantum mechanics, particle physics, and climate science. Classical numerical solvers are typically employed to compute the…
Mild Cognitive Impairment (MCI) is a critical transitional stage between normal cognitive aging and dementia, making its early detection essential. This study investigates the neural mechanisms of distractor suppression in MCI patients…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
The hyperbolic tangent function is usually used as a reliable approximation of the equilibrium density distributions of a system with phase transitions. However, analyzing the accuracies of the numerical derivatives, we find that its…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…
Moment dynamics in stochastic chemical kinetics often involve an infinite chain of coupled equations, where lower-order moments depend on higher-order ones, making them analytically intractable. Moment bounding via semidefinite programming…
A self-consistent, non-perturbative scheme of approximation is proposed for arbitrary interacting quantum systems by generalization of the Hartree method.The scheme consists in approximating the original interaction term $\lambda H_I$ by a…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block…
We introduce and apply a numerically exact method for investigating the real-time dissipative dynamics of quantum impurities embedded in a macroscopic environment beyond the weak-coupling limit. We focus on the spin-boson Hamiltonian that…
We study an information engine operating in an active bath, where a Brownian particle confined in a harmonic trap undergoes feedback-driven displacement cycles. Unlike thermal environments, active baths exhibit temporally correlated…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…