Related papers: Wavefunction-based method for excited-state electr…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
We study the convergence of the derivative expansion in HAL QCD method from the finite volume analysis. Employing the (2+1)-flavor lattice QCD data obtained at nearly physical light quark masses $(m_\pi, m_K) \simeq (146, 525)$ MeV and the…
Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy in state overlaps requires increasing the…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We present a formalism for studying the radiation-matter interaction in multilayered dielectric structures with active semiconductor quantum wells patterned with an in-plane periodic lattice. The theory is based on the diagonalization of…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
The effect of external electric field on electron-hole correlation in GaAs quantum dots is investigated. The electron-hole Schrodinger equation in the presence of external electric field is solved using explicitly correlated full…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
By this we extend our work of the year 1992 devoted to calculating the intrashell excitations in the d-shells of coordination compounds of the first transition metal row, which resulted in the Effective Hamiltonian Crystal Field (EHCF)…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential…
We introduce the multistate iterative qubit coupled cluster (MS-iQCC) method, a quantum-inspired algorithm that runs efficiently on classical hardware and is designed to predict both ground and excited electronic states of molecules.…
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…
We introduce a new type of Gutzwiller variational wavefunction for correlated electrons coupled to phonons, able to treat on equal footing electronic and lattice degrees of freedom. We benchmark the wavefunction in the infinite-$U$…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…