Related papers: Transcorrelated Theory with Pseudopotentials
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
In autoregressive modeling for tensor-valued time series, Tucker decomposition, when applied to the coefficient tensor, provides a clear interpretation of supervised factor modeling but loses its efficiency rapidly with increasing tensor…
Parallel-wound no-insulation (PW-NI) high-temperature superconducting (HTS) coils significantly reduce charging delay while maintaining excellent self-protection capability, demonstrating great potential for high-field applications.…
Superconductivity is a fascinating example of how "more is different". It is due to electrons binding into bosonic Cooper pairs, which exhibit coherent behavior across a macroscopic sample. Finding the mechanism responsible for this binding…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
Excitonic semiconductors such as transition metal dichalcogenides (TMDCs) are attractive for next-generation photovoltaics (PVs) with low cost, light weight, and low material consumption. In WS2 and other TMDCs, the simultaneous large…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
We review and further develop the recently introduced numerical approach for scattering calculations based on a so called pseudo-time Schroedinger equation, which is in turn a modification of the damped Chebyshev polynomial expansion…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Solving the electronic Schr\"odinger equation for strongly correlated systems remains one of the grand challenges in quantum chemistry. Here we demonstrate that Transformer architectures can be adapted to capture the complex grammar of…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
Efficient heat dissipation to the substrate is crucial for optimal device performance in nanoelectronics. We develop a theory of electronic thermal boundary conductance (TBC) mediated by remote phonon scattering for the single-layer…
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
An adaptation of the convergent close-coupling method (CCC) to calculation of differential ionization cross sections is analyzed in the context of the Temkin-Poet model. The asymptotic scattering wave functions and the unitarity relation…
As nuclear wave functions have to obey the Pauli principle, potentials issued from reaction theory or Hartree-Fock formalism using finite-range interactions contain a non-local part. Written in coordinate space representation, the…