Related papers: Systematic Improvement of Quantum Monte Carlo Calc…

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…

First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in…

Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…

Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…

A generalized version of the fidelity susceptibility of single-band and multi-orbital Hubbard models is systematically studied using single-site dynamical mean-field theory in combination with a hybridization expansion continuous-time…

Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and…

In multi-core quantum computing architectures, waveguide-mediated interconnects are essential for facilitating fast, high-fidelity quantum state transfer between qubits located in different chips. However, optimizing these systems typically…

This paper studies the coordinated beamforming design problem for the multiple-input single-output (MISO) interference channel, assuming only channel distribution information (CDI) at the transmitters. Under a given requirement on the rate…

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…

Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the…

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…

Transition metal dichalcogenide (TMD) moir\'e heterostructures provide an ideal platform to explore the extended Hubbard model1 where long-range Coulomb interactions play a critical role in determining strongly correlated electron states.…