Related papers: Efficient Bethe-Salpeter equations' treatment in d…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
We explore the use of exact diagonalization methods for solving the self consistent equations of the cellular dynamical mean field theory (CDMFT) for the one dimensional regular and extended Hubbard models. We investigate the nature of the…
We propose a distinct numerical approach to effectively solve the problem of partial diagonalization of the super-large-scale quantum electronic Hamiltonian matrices. The key ingredients of our scheme are the new method for arranging the…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
We solve the nonequilibrium dynamical mean-field theory (DMFT) using matrix product states (MPS). This allows us to treat much larger bath sizes and by that reach substantially longer times (factor $\sim$ 2 -- 3) than with exact…
We present an impurity solver based on adaptively truncated Hilbert spaces. The solver is particularly suitable for dynamical mean-field theory in circumstances where quantum Monte Carlo approaches are ineffective. It exploits the sparsity…
Dynamical mean-field theory (DMFT) is a useful tool to analyze models of strongly correlated fermions like the Hubbard model. In DMFT, the lattice of the model is replaced by a single impurity site embedded in an effective bath. The…
A new resummation scheme in scalar field theories is proposed by combining parquet resummation techniques and flow equations, which is characterized by a hierarchy structure of the Bethe--Salpeter (BS) equations. The new resummation scheme…
We develop an efficient numerical scheme for the 3D mean-field spherical dynamo equation. The scheme is based on a semi-implicit discretization in time and a spectral method in space based on the divergence-free spherical harmonic…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The reliability of the mean-field approach to polymer statistical mechanics is investigated by comparing results from a recently developed lattice mean-field theory (LMFT) method to statistically exact results from two independent numerical…
Recent developments in quantum hardware and quantum algorithms have made it possible to utilize the capabilities of current noisy intermediate-scale quantum devices for addressing problems in quantum chemistry and condensed matter physics.…
In this paper, we show how to calculate analytical atomic forces within self-consistent density functional theory + dynamical mean-field theory (DFT+DMFT) approach in the case when ultra-soft or norm-conserving pseudopotentials are used. We…
We apply the dynamical large-$N$ Schwinger boson technique as an impurity solver for the dynamical mean-field theory (DMFT) calculations of the Kondo lattice model. Our approach captures the hybridization physics through the DMFT…
Mean-field backward doubly stochastic differential equations (MF-BDSDEs, for short) are introduced and studied. The existence and uniqueness of solutions for MF-BDSDEs is established. One probabilistic interpretation for the solutions to a…
We develop a nanoscale dynamical mean-field theory (nano-DMFT) to deal with strong Coulomb interaction effects in physical systems that are intermediate in size between atoms and bulk materials, taking into account the tunneling into nearby…
The Bethe-Salpeter equation is a widely used approach to describe optical excitations in bulk semiconductors. It leads to spectra that are in very good agreement with experiment, but the price to pay for such accuracy is a very high…
With no direct evidence for new physics at the TeV scale, deviations from the Standard Model (SM) can be explored systematically through Effective Field Theories (EFTs) such as the Standard Model EFT (SMEFT). SMEFT extends the SM by…
Dynamical Mean-Field Theory (DMFT) replaces the many-body dynamical problem with one for a single degree of freedom in a thermal bath whose features are determined self-consistently. By focusing on models with soft disordered $p$-spin…