相关论文: Strongly Contracted N-Electron Valence State Pertu…

The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…

Correlated classical and quantum many-particle systems out of equilibrium are of high interest in many fields, including dense plasmas, correlated solids, and ultracold atoms. Accurate theoretical description of these systems is challenging…

In recent years, quantum computers have emerged as promising candidates for implementing kernels. Quantum Embedding Kernels embed data points into quantum states and calculate their inner product in a high-dimensional Hilbert Space by…

I study an Extended Periodic Anderson Model (EPAM) with non-local hybridisation, $V_{fc}$, and a coulomb interaction, $U_{fc}$, between localised $f$ electrons and wide band conduction ($c$) electrons. Within DMFT, a quantum phase…

Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…

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…

We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…

Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…

A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…

We discuss how to calculate genuine multipartite quantum and classical correlations in symmetric, spatially invariant, mixed $n$-qubit density matrices. We show that the existence of symmetries greatly reduces the amount of free parameters…

We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary…

Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…

The Gell-Mann & Low theorem is a cornerstone of Quantum Field Theory (QFT) and condensed matter physics, and many-body perturbation theory is a foundational tool for treating interactions. However, their integration into quantum algorithms…

We report lowest-order series expansions for primary matrix functions of quantum states based on a perturbation theory for functions of linear operators. Our theory enables efficient computation of functions of perturbed quantum states that…

The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…

We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…

Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach, specified nuclei, typically protons,…

The vibrational predissociation of the Ne2Br2(B) van der Waals complex has been investigated using the quasi-classical trajectory method (QCT), in the range of vibrational levels v' = 16-23. Extensive comparison is made with the most recent…

The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…

Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…