Related papers: A general purpose Fortran 90 electronic structure …
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The Pariser-Parr-Pople (PPP) model of a single-band one-dimensional (1D) metal is studied at the Hartree-Fock level, and by using the second-order perturbation theory of the electronic correlation. The PPP model provides an extension of the…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
In this paper we present Open Multi-Processing (OpenMP) Fortran 90/95 versions of previously published numerical programs for solving the dipolar Gross-Pitaevskii (GP) equation including the contact interaction in one, two and three spatial…
A new, momentum preserving fast Poisson solver for N-body systems sharing effective O(N) computational complexity, has been recently developed by Dehnen (2000, 2002). We have implemented the proposed algorithms in a Fortran-90 code, and…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
We present the code HF-SHELL for solving the self-consistent mean-field equations for configuration-interaction shell model Hamiltonians in the proton-neutron formalism. The code can calculate both ground-state and finite-temperature…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
Hydrogen's growing role in the transition towards climate-neutral energy systems necessitates structured modeling frameworks. Existing gas network models, largely developed for natural gas, fail to capture hydrogen systems distinct…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…