Related papers: Elucidating Many-Body Effects in Molecular Core Sp…
We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
Correlations in the nuclear wave-function beyond the mean-field or Hartree-Fock approximation are very important to describe basic properties of nuclear structure. Various approaches to account for such correlations are described and…
Terahertz two-dimensional coherent spectroscopy (THz-2DCS) is transforming our ability to probe, visualize, and control quantum materials far from equilibrium. This emerging technique brings multi-dimensional resolution to the ultrafast…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
Building on a beyond-GW many-body framework that incorporates higher-order vertex effects in the self-energy -- giving rise to T-matrix and second-order exchange contributions -- this approach is extended to now include the vertex derived…
Double-quantum two-dimensional coherent spectroscopy (MDCS) is a powerful optical method that is used to study optical properties of atomic and complex molecular systems and semiconductor materials. Double-quantum 2D spectra and…
The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double excitation character. We discuss how…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…
We investigate the description of excitonic effects within time-dependent density-functional theory (TDDFT). The exchange-correlation kernel f_xc introduced in TDDFT allows a clear separation of quasiparticle and excitonic effects. Using a…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…