Related papers: Prediction of many-electron wavefunctions using at…
The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
The wave-structure of moving electrons is analyzed on a fundamental level by employing a modified de Broglie relation. Formalizing the wave-function $\psi$ in real notation yields internal energy components due to mass oscillations. The…
We have developed a simple method to solve anharmonic oscillators equations. The idea of our method is mainly based on the partitioning of the potential curve into (n+1) small intervals, solving the Schr\"odinger equation in each…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
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 limit relations for the partial derivatives of the two-electron atomic wave functions at the two-particle coalescence lines have been obtained numerically using accurate CFHHM wave functions. The asymptotic solutions of the proper…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Through molecular dynamics simulations, we examined hydrodynamic behavior of the Brownian motion of fullerene particles based on molecular interactions. The solvation free energy and the velocity autocorrelation function (VACF) were…
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate computational bottlenecks in both the variational and…
The quark-gluon sea in the hadrons is considered as periodically correlated. Energy levels of Shrodinger equation with harmonic potential is used for describing of the spectrum of hadron masses. In the considered cases the effective…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
The accurate resolution of the chemical properties of strongly correlated systems, such as biradicals, requires the use of electronic structure theories that account for both multi-reference as well as dynamic correlation effects. A variety…
We calculate numerically the exact energy spectrum of the six dimensional problem of two interacting Bosons in a three-well optical lattice. The particles interact via a full Born-Oppenheimer potential which can be adapted to model the…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
It is shown that evolution of an open quantum system can be exactly described in terms of wave function which obeys Schrodinger equation with randomly varying parameters whose statistics is universally determined by separate dynamics of the…
The behavior of monochromatic electromagnetic waves in stationary media is shown to be ruled by a frequency dependent function, which we call Wave Potential, encoded in the structure of the Helmholtz equation. Contrary to the common belief…
The particle in an expanding/contracting 1-dimension box is revisited in action-angle like variables with direct thermodynamic interpretation. An angle dependent potential is proposed accurately describing the mechanical behavior while also…