Related papers: Ab initio calculation of atomic solid hydrogen pha…
Low-energy positive and negative parity collective states in the equilibrium minimum, and the dynamics of induced fission of actinide nuclei are investigated in a unified theoretical framework based on the generator coordinate method (GCM)…
The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between…
We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave…
Gutzwiller functions are popular variational wavefunctions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize e.g. the expectation value of the…
Renormalization is a powerful concept in the many-body problem. Inspired by the highly successful density matrix renormalization group (DMRG) algorithm, and the quantum chemical graphical representation of configuration space, we introduce…
Generalized Hydrodynamics (GHD) has recently been devised as a method to solve the dynamics of integrable quantum many-body systems beyond the mean-field approximation. In its original form, a major limitation is the inability to predict…
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has enabled the solution of many problems that would previously…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
We extend a theory of first order hbar corrections to Gutzwiller's trace formula for systems with a smooth potential to systems with discrete symmetries and, as an example, apply the method to the two-dimensional hydrogen atom in a uniform…
Recently, it has been shown, that the pair density of the homogeneous electron gas can be parametrized in terms of 2-body wave functions (geminals), which are scattering solutions of an effective 2-body Schr\"odinger equation. For the…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
We use a partially Gutzwiller projected BCS d-wave wavefunction with an antiferromagentic weighting factor to study the ground state phase diagram of a half filled Hubbard-Heisenberg model in a square lattice with nearest neighbor hopping…
Recently, Fukushima [Phys. Rev. B \textbf{78} 115105 (2008)] proposed a systematic derivation of the Gutzwiller approximation for the t-J model. In the present paper, using this approach we construct an effective single-particle…
Understanding and predicting the behavior of liquid matter across length scales, using only the microscopic interactions encoded in the Schr\"odinger equation, remains a central challenge in the physical sciences. Achieving this goal…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
We present a self-consistent numerical approach to solve the Gutzwiller variational problem for general multi-band models with arbitrary on-site interaction. The proposed method generalizes and improves the procedure derived by Deng et al.,…
Recent experimental advances in the cooling and manipulation of bialkali dimer molecules have enabled the production of gases of ultracold molecules that are not chemically reactive. It has been presumed in the literature that in the…
The Helmholtz equation arises in many applications, such as seismic and medical imaging. These application are characterized by the need to propagate many wavelengths through an inhomogeneous medium. The typical size of the problems in 3D…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…