Forces in Molecules - MaRDI portal

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Spectral Comparison Theorem for the Dirac Equation
Analysis of N-dimensional Klein-Gordon equation for hydrogen molecule in the non-central potential field
Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves
Quantum discord in the ground state of spin chains
Efficient self-consistency for magnetic tight binding
On the variation with respect to a parameter of zeros of Bessel and q- Bessel functions
A most misunderstood conditionally-solvable quantum-mechanical model
Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
On the Hellmann-Feynman theorem in statistical mechanics
The Pöschl-Teller like description of quantum-mechanical Carnot engine
Comment on ``Confined Klein-Gordon oscillators in Minkowski spacetime and a pseudo-Minkowski spacetime with a space-like dislocation: PDM KG-oscillators, isospectrality and invariance
Comparison theorems for the position-dependent mass Schrödinger equation
QUANTIZATION FOR THE MESOSCOPIC RLC CIRCUIT AND ITS THERMAL EFFECT BY VIRTUE OF GHFT
Comment on: “Some aspects of the interaction of a magnetic quadrupole moment with an electric field in a rotating frame” [J. Math. Phys. 58, 102103 (2017)]
Upper and lower bounds for the speed of fronts of the reaction diffusion equation with Stefan boundary conditions
The bifunctional formalism: an alternative treatment of density functionals
Quantum information entropies for the \(\ell \)-state Pöschl-Teller-type potential
Application of the quantum mechanical hyperviral theorems to even-power series potentials
Exact solutions of the Schrödinger equation for the pseudoharmonic potential: an application to some diatomic molecules
Renormalisation group, trace anomaly and Feynman-Hellmann theorem
Minimal representations of unitary operators and orthogonal polynomials on the unit circle
A deduction of the Hellmann-Feynman theorem
Scalable atomistic simulations of quantum electron transport using empirical pseudopotentials
Excited state quantum phase transitions in many-body systems
Finite element approach for density functional theory calculations on locally-refined meshes
The Physical Nature of the Chemical Bond
Disordered crystals from first principles. I: Quantifying the configuration space
A quantum model of the distribution of prime numbers and the Riemann hypothesis
Energy spectra and asymptotic laws of the radial screened Coulomb potential
KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
Topology of molecular electron density and electrostatic potential with DAMQT
Evolution of hybrid quantum-classical wavefunctions
Scientific life and works of Walter Noll
Hypervirial Theorems for Variational Wave Functions
Canonical perturbation expansions to large order from classical hypervirial and Hellmann–Feynman theorems
Order-\(N\) methodologies and their applications
Perfect state transfer in XX chains induced by boundary magnetic fields
Energy spectrum and applications of Eckart plus Hellmann potential in hyperspherical coordinates
A discrete weighted Markov-Bernstein inequality for sequences and polynomials
Comment on: ``A new approach to solve the Schrödinger equation with an anharmonic sextic potential
The first Grushin eigenvalue on Cartesian product domains
Effects of symmetry breaking in finite quantum systems
Electron-Nuclear Wave Functions in Multiphonon Processes
Semirelativistic hamiltonians and the auxiliary field method
Comment on ``PDM Klein-Gordon oscillators in cosmic string spacetime in magnetic and Aharonov-Bohm flux fields within the Kaluza-Klein theory
KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
Aqueous solutions: state of the art in ab initio molecular dynamics
Mini-symposium on automatic differentiation and its applications in the financial industry
Pulay forces in density functional theory for periodic and molecular systems
Applying the virial and Hellmann-Feynman theorems to the generalized q-symmetrized Harper equation
DAMQT: a package for the analysis of electron density in molecules
A consistent description of the relativistic effects and three-body interactions in atomic nuclei
New Method for Treating the Antiferromagnetic Ground State
Uniformly moving antiplane crack in flexoelectric materials
The reaction force. A scalar property to characterize reaction mechanisms
On the number of bound states of point interactions on hyperbolic manifolds
A massively-parallel electronic-structure calculations based on real-space density functional theory
Electric and Magnetic Properties of the Hydrogen Molecule
The auxiliary field method in quantum mechanics
Axial Ratios in Hexagonal Crystals
The truncated Coulomb potential revisited
The rotating harmonic oscillator revisited
Approximate solutions, thermal properties, and superstatistics solutions to Schrödinger equation
Efficient first-principles calculations of the electronic structure of periodic systems
Concurrent quantum/continuum coupling analysis of nanostructures
The stability of a wavefunction under a perturbation
Thermal effect for the mesoscopic LC circuits including complicated coupling by virtue of GHFT
Nonlinear ‘‘self-interaction’’ Hamiltonians of the form H (0)+λ〈r p〉 r q and their Rayleigh–Schrödinger perturbation expansions
Anomalous nodal count and singularities in the dispersion relation of honeycomb graphs
General solution theory for Schrödinger's equation in arbitrary 2D- periodic spatial structures. I: The monolayer problem
Persistent currents in open spin chains
Virial theorem for angular displacement and torque
Comparative analysis of electric field influence on the quantum wells with different boundary conditions. I: Energy spectrum, quantum information entropy and polarization.
Effective many-body interatomic potentials in molecular dynamic simulations
Superconductivity near the normal state under the action of electric currents and induced magnetic fields in \(\mathbb R^2\)
Special features of the relation between Fisher information and Schrödinger eigenvalue equation
Scale symmetry breaking, quantum anomalous energy and proton mass decomposition
Exactly complete solutions of the pseudoharmonic potential in \(N\)-dimensions
Riemann \(\zeta\) function from wave-packet dynamics
The ground state of long-range Schrödinger equations and static \( q\overline{q} \) potential
Generalized Hellmann-Feynman theorem for coupled anisotropic two-mode Boson system
Electron charge density: a clue from quantum chemistry for quantum foundations
Complex fluid models of mixed quantum-classical dynamics
Exact solutions of Schrödinger equation, thermodynamic properties and expectation values of pseudoharmonic oscillator in de Sitter and Anti de Sitter spacetime
Comment on: ``Position-dependent mass Schrödinger particles in space-like screw dislocation: associated degeneracies and magnetic and Aharonov-Bohm flux fields effects
Theoretic impetuses and lengths of Feinberg-Horodecki equation
Unveiling chiral states in the XXZ chain: finite-size scaling probing symmetry-enriched \(c = 1\) conformal field theories
Generalized Hellmann-Feynman theorem for ensemble average expressed in the formalism of pure state expectation
Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
The Hellmann-Feynman theorem for statistical averages
A novel proof of the DFT formula for the interatomic force field of molecular dynamics
On the making of quantum chemistry in Germany
Variational nature of eigenvalue problems with a parameter
On the calculation of bound-state energies supported by hyperbolic double well potentials
Calculation of entropy for some coupled oscillators by using the generalized Hellmann-Feynman theorem
Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum
A physically important class of integrals expressed as a parameter derivative
Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions
Perturbation theory in quantum mechanics
Hellmann-Feynman connection for the relative Fisher information

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