Related papers: A modified expression for the Hamiltonian expectat…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
We extend our theory of electron--hole recombination in organic light emitting diodes to investigate the possibility that high energy singlet and triplet excited states with large electron--hole separations are generated in such processes,…
The manipulation of individual charged particles has been deeply explored in physics's theoretical and experimental domains during the past decades. It is the pillar of several existing devices used for metrology and sensing and is a…
Estimating the overlap between an approximate wavefunction and a target eigenstate of the system Hamiltonian is essential for the efficiency of quantum phase estimation. In this work, we derive upper and lower bounds on this overlap using…
The classical wave-particle Hamiltonian is considered in its generalized version, where two modes are assumed to interact with the co-evolving charged particles. The equilibrium statistical mechanics solution of the model is worked out…
There is widespread interest in calculating the energy spectrum of a Hamiltonian, for example to analyze optical spectra and energy deposition by ions in materials. In this study, we propose a quantum algorithm that samples the set of…
A more reasonable trial ground state wave function is constructed for the relative motion of an interacting two-fermion system in a 1D harmonic potential. At the boundaries both the wave function and its first derivative are continuous and…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We give a modified Hamiltonian for a particle in a box with infinite potential walls that takes into account wall effects. The Hamiltonian is expressed in both the position and momentum representation. In the momentum representation the…
Using for unperturbed electron and phonon Hamiltonians a representation by the Jacobi matrices a one-dimensional model of the electron-phonon interaction is constructed. In frame of the model the polaron and scattering spectral bands are…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
We present exact energy spectrum and eigenfunctions of the one-dimensional hydrogen atom in the presence of the minimal length uncertainty. By requiring the self-adjointness property of the Hamiltonian, we completely determine the…
We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction (EN-MFCI) calculations. The potential energy of our model Hamiltonian corresponds to the Coulomb…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
For arbitrary Ising-like models of any dimension and Hamiltonians with a finite support with all possible multispin interactions and boundary conditions with a shift, the exact value of the free energy in the thermodynamic limit is obtained…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
Conservation of energy and momentum in the classical theory of radiating electrons has been a challenging problem since its inception. We propose a formulation of classical electrodynamics in Hamiltonian form that satisfies the Maxwell…
We suggest that low-lying eigenvalues of realistic quantum many-body hamiltonians, given, as in the nuclear shell model, by large matrices, can be calculated, instead of the full diagonalization, by the diagonalization of small truncated…