Related papers: Quantum-centric strong and dynamical electron corr…
In this paper we continue our development of a dimensional perturbation theory (DPT) treatment of N identical particles under quantum confinement. DPT is a beyond-mean-field method which is applicable to both weakly and strongly-interacting…
Adaptive variational quantum algorithms arguably offer the best prospects for quantum advantage in the Noisy Intermediate-Scale Quantum era. Since the inception of the first such algorithm, the Adaptive Derivative-Assembled Problem-Tailored…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
This thesis offers novel strategies for the measurement of quantum correlations present in controllable quantum systems, as well as for a full-fledged implementation of the models of light-matter interaction through which these correlations…
We introduce the correlation-efficient time-evolution (CETE) algorithm for simulating quantum many-body dynamics. CETE recasts each step of time evolution as a time-independent correlation problem: the ansatz begins from a mean-field single…
Accurate calculation of strongly correlated electronic systems requires proper treatment of both static and dynamic correlations, which remains challenging for conventional methods. To address this, we present VQE-PDFT,aquantum-classical…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
The idea of simulating quantum physics with controllable quantum devices had been proposed several decades ago. With the extensive development of quantum technology, large-scale simulation, such as the analog quantum simulation tailoring an…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
We formulate a precise tradeoff relation between correlation and disturbance for sequential $n$-outcome quantum measurements in Hilbert spaces of arbitrary dimension. This relation highlights key symmetry properties useful for robust…
Quantum coherence is a fundamental resource that quantum technologies exploit to achieve performance beyond that of classical devices. A necessary prerequisite to achieve this advantage is the ability of measurement devices to detect…
To mitigate dissipative effects from environmental interactions and efficiently stabilize quantum states, time-optimal control has emerged as an effective strategy for open quantum systems. This paper extends the framework by incorporating…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
A theoretical study is reported of electron transport at finite temperature in a double quantum dot (DQD) capacitively coupled to a quantum point contact (QPC). Starting from a Hamiltonian model, a master equation is obtained for the…
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…