Related papers: Quantum-centric strong and dynamical electron corr…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The state-of-the-art machine learning approaches are based on classical von Neumann computing architectures and have been widely used in many industrial and academic domains. With the recent development of quantum computing, researchers and…
It is crucial for various quantum information processing tasks that the state of a quantum system can be determined reliably and efficiently from general quantum measurements. One important class of measurements for this purpose is…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
Generalized electrostatic quantum swap gate implemented in the chain of 2 double coupled quantum dots using single electron in semiconductor is presented in tight-binding simplistic model specifying both analytic and numerical results. The…
A non-equilibrium theory describing the charge qubit dynamics measured by a quantum point contact is developed based on Schwinger-Keldysh's approach. Using the real-time diagram technique, we derive the master equation to all orders in…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
A novel high-throughput second-order-correlation measurement system is developed which records and makes use of all the arrival times of photons detected at both start and stop detectors. This system is suitable particularly for a light…
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…
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…
Electrochemical quartz crystal microbalance (EC-QCM) is a versatile gravimetric technique that allows for parallel characterization of mass deposition and electrochemical properties. Despite its broad applicability, simultaneous…
A central aim of quantum information processing is the efficient entanglement of multiple stationary quantum memories via photons. Among solid-state systems, the nitrogen-vacancy (NV) centre in diamond has emerged as an excellent optically…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…