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We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
In this paper we introduce an iterative Jacobi algorithm for solving distributed model predictive control (DMPC) problems, with linear coupled dynamics and convex coupled constraints. The algorithm guarantees stability and persistent…
In replica exchange Monte Carlo (REM), tuning of the temperature set and the exchange scheduling are crucial in improving the accuracy and reducing calculation time. In multi-dimensional simulated tempering, the first order phase transition…
Ab initio theoretical calculations are reported for the electric (E1) dipole allowed and intercombination fine structure transitions in Fe V using the Breit-Pauli R-matrix (BPRM) method. We obtain 3865 bound fine structure levels of Fe V…
State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schr\"odinger equation. By far the most common property used to assess accuracy has been the total…
Recent experimental efforts have led to considerable interest in donor-based localized electron spins in Si as viable qubits for a scalable silicon quantum computer. With the use of isotopically purified $^{28}$Si and the realization of…
We investigate the problem of finding the local analogue of the ergotropy, that is the maximum work that can be extracted from a system if we can only apply local unitary transformation acting on a given subsystem. In particular, we provide…
We present fully empirical exchange-correlation functionals to be used within reduced density matrix functional theory (RDMFT). These are of the popular J-K form, where the function of the occupation numbers that multiplies the Fock orbital…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
We implemented the refined Deutsch-Jozsa algorithm on a 3-bit nuclear magnetic resonance quantum computer, which is the meaningful test of quantum parallelism because qubits are entangled. All of the balanced and constant functions were…
In this paper, we propose a novel framework for efficiently and accurately estimating Lipschitz constants in hybrid quantum-classical decision models. Our approach integrates classical neural network with quantum variational circuits to…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We present the quantum simulation of the frustrated quantum spin-$\frac{1}{2}$ antiferromagnetic Heisenberg spin chain with competing nearest-neighbor $(J_1)$ and next-nearest-neighbor $(J_2)$ exchange interactions in the real…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those…
We study the stability of entropically regularized optimal transport with respect to the marginals. Lipschitz continuity of the value and H\"older continuity of the optimal coupling in $p$-Wasserstein distance are obtained under general…