Related papers: Decomposition and embedding in the stochastic $GW$…
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…
We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
Precise predictions of atomic energy levels require the use of QED, especially in highly-charged ions, where the inner electrons have relativistic velocities. We present an overview of the two-time Green's function method; this method…
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
The real part of the self-energy of interacting two-dimensional electrons has been calculated in the t-matrix approximation. It is shown that the forward scattering results in an anomalous term leading to the vanishing renormalization…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
Artificial neural networks have been recently introduced as a general ansatz to compactly represent many- body wave functions. In conjunction with Variational Monte Carlo, this ansatz has been applied to find Hamil- tonian ground states and…
Realistic nucleon-nucleon interaction induce correlations to the nuclear many-body system which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this…
Calculating ground and excited states is an exciting prospect for near-term quantum computing applications, and accurate and efficient algorithms are needed to assess viable directions. We develop an excited state approach based on the…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
The one-dimensional quantum spin-1/2 model with nearest-neighbor ferromagnetic and next-nearest-neighbor antiferromagnetic interaction is considered. The Hamiltonian is first bosonized by using the linear spin wave approximation, and then…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
Over the past decade, fundamentals of time independent density functional theory for excited state have been established. However, construction of the corresponding energy functionals for excited states remains a challenging problem. We…