Related papers: Prediction of many-electron wavefunctions using at…
The effects on the non-relativistic dynamics of a system compound by two electrons interacting by a Coulomb potential and with an external harmonic oscillator potential, confined to move in a two dimensional Euclidean space, are…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The theoretical foundations of quantum mechanics and de Broglie--Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
The scattering of electromagnetic waves by an obstacle is analyzed through a set of partial differential equations combining the Maxwell's model with the mechanics of fluids. Solitary type EM waves, having compact support, may easily be…
This paper presents an accurate highly efficient method for solving the bound states in the one-dimensional Schr\"odinger equation with an arbitrary potential. We show that the bound state energies of a general potential well can be…
Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…
We study the resonances of a two-by-two semiclassical system of one dimensional Schr\"odinger operators, near an energy where the two potentials intersect transversally, one of them being bonding, and the other one anti-bonding. Under an…
In this work, we refine the Bohr model of the hydrogen atom by describing the motion of the electron through a single real-valued stochastic process, effectively realizing Brownian motion under the Born rule. Our approach derives the…
We set up the classical wave equation for a particle formed of an oscillatory zero-rest-mass charge together with its resulting electromagnetic waves, traveling in a potential field $V$ in a susceptible vacuum. The waves are…
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions;…
The emergence of machine learning methods in quantum chemistry provides new methods to revisit an old problem: Can the predictive accuracy of electronic structure calculations be decoupled from their numerical bottlenecks? Previous attempts…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
Within the framework of potential scattering theory we derive an analytical two-potential formula for the on-shell partial wave scattering amplitude. This formula embodies a large number of possible applications, including long range…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
The polynomial solution of the Schrodinger equation for the Pseudoharmonic potential is found for any arbitrary angular momentum $l$. The exact bound-state energy eigenvalues and the corresponding eigen functions are analytically…
The Schr\"odinger equation is solved for the wave function of an electron moving in a superposition of external constant and uniform electric and magnetic fields at an arbitrary angle between the field directions. The changing of the…
We show that in quantum dots the physical quantities probed by local tunneling spectroscopies, namely the quasi-particle wavefunctions of interacting electrons, can considerably deviate from their single-particle counterparts as an effect…
Scattering states with LEED asymptotics are calculated for a general non-muffin tin potential, as e.g. for a pseudopotential with a suitable barrier and image potential part. The latter applies especially to the case of low lying conduction…