Related papers: A Transcorrelated Wave-Function Framework for Soli…
In this paper we solve the Cattaneo-Vernotte Equation for a periodic heterostructure made of alternate layers of different materials. The solutions describe thermal waves traveling in a periodic system, and it allows us to introduce the…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
Extending many-body numerical techniques which are powerful in the context of simple model calculations to the realm of realistic material simulations can be a challenging task. Realistic systems often involve multiple active orbitals,…
In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
This Letter brings together two topics that, until now, have been the focus of intense but non-overlapping research efforts. The first concerns high harmonic generation in solids, which occurs when intense light field excites highly…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems,…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
We present a method to construct pseudo-BCS wave functions from the one-body density matrix. The resulting many-body wave function, which can be produced for any fermion systems, including those with purely repulsive interactions, has the…