Related papers: Finite-temperature coupled cluster: Efficient impl…
This work builds on the previous introduction [1] of a coupled experimental-computational system devised to fully characterize the thermal behavior of complex 3D submicron electronic devices. The new system replaces the laser-based surface…
The simulation of strongly correlated electron systems remains a formidable challenge. Certain experimentally relevant dynamical response functions are especially difficult to calculate, due to issues of finite-size effects and the ill…
Recent studies have highlighted the combination of tensor network methods and the stabilizer formalism as a very effective framework for simulating quantum many-body systems, encompassing areas from ground state to time evolution…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
The development of novel quantum many-body computational algorithms relies on robust benchmarking. However, generating such benchmarks is often hindered by the massive computational resources required for exact diagonalization or quantum…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
We investigate the thermodynamics of a one-dimensional Hubbard model with bond-charge interaction X using the transfer matrix renormalization group method (TMRG). Numerical results for various quantities like spin and charge…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the…
We illustrate how finite-temperature charge and thermal Drude weights of one-dimensional systems can be obtained from the relaxation of initial states featuring global (left-right) gradients in the chemical potential or temperature. The…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
A densely packed granular system is an example of an out-of-equilibrium system in the jammed state. It has been a longstanding problem to determine whether this class of systems can be described by concepts arising from equilibrium…
Accurate simulations of the two-dimensional (2D) Hubbard model constitute one of the most challenging problems in condensed matter and quantum physics. Here we develop a tangent space tensor renormalization group (tanTRG) approach for the…
There is growing evidence that the hole-doped single-band Hubbard and $t$-$J$ models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We investigate the viability of the phaseless finite temperature auxiliary field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and finite…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Understanding charge transport in strongly correlated systems remains a central challenge in condensed matter physics, particularly in light of the ubiquitous linear-in-$T$ resistivity observed in strange metals across many platforms from…