Forces in Molecules - MaRDI portal

Cited In (only showing first 100 items - show all)

Effects of symmetry breaking in finite quantum systems
Aqueous solutions: state of the art in ab initio molecular dynamics
New Method for Treating the Antiferromagnetic Ground State
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
The auxiliary field method in quantum mechanics
The reaction force. A scalar property to characterize reaction mechanisms
The truncated Coulomb potential revisited
Nonlinear ‘‘self-interaction’’ Hamiltonians of the form H (0)+λ〈r p〉 r q and their Rayleigh–Schrödinger perturbation expansions
Efficient first-principles calculations of the electronic structure of periodic systems
Anomalous nodal count and singularities in the dispersion relation of honeycomb graphs
Concurrent quantum/continuum coupling analysis of nanostructures
Thermal effect for the mesoscopic LC circuits including complicated coupling by virtue of GHFT
General solution theory for Schrödinger's equation in arbitrary 2D- periodic spatial structures. I: The monolayer problem
Virial theorem for angular displacement and torque
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
Generalized Hellmann-Feynman theorem for coupled anisotropic two-mode Boson system
Generalized Hellmann-Feynman theorem for ensemble average expressed in the formalism of pure state expectation
The Hellmann-Feynman theorem for statistical averages
On the making of quantum chemistry in Germany
A physically important class of integrals expressed as a parameter derivative
Differential inequalities of functions involving the lowest zero of some associated orthogonalq-polynomials
Implementation of time-dependent density functional response equations
Hellmann-Feynman connection for the relative Fisher information
Compact submanifolds supporting singular interactions
The balance between pleiotropic mutation and selection, when alleles have discrete effects
Algebraic and numerical manipulation of the even-power-series central potentials by means of the hypervirial theorems technique
On the crossing of the energy levels of a parameter-dependent quantum-mechanical Hamiltonian
A New Hypothesis for Sleep: Tuning for Criticality
Fisher information, the Hellmann-Feynman theorem, and the Jaynes reciprocity relations
An operator analysis for the Schrödinger, Klein–Gordon, and Dirac equations with a Coulomb potential
A Klein-Gordon particle captured by embedded curves
Comparative analysis of electric field influence on the quantum wells with different boundary conditions.
Mean values of local operators in highly excited Bethe states
Comment on: ``Semi-exact solutions of sextic potential plus a centrifugal term
On the Hellmann-Feynman theorem and the variation of zeros of certain special functions
Ab initio molecular simulations with numeric atom-centered orbitals
A note on the virtual crystal approach to alloy optimization
Properties of zeros of orthogonal polynomials and related functions
Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
Generalization of the Hellmann-Feynman theorem
Local approximation to the critical parameters of quantum wells
Quantum discord in the ground state of spin chains
Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
On the variation with respect to a parameter of zeros of Bessel and q- Bessel functions
On the Hellmann-Feynman theorem in statistical mechanics
QUANTIZATION FOR THE MESOSCOPIC RLC CIRCUIT AND ITS THERMAL EFFECT BY VIRTUE OF GHFT
Upper and lower bounds for the speed of fronts of the reaction diffusion equation with Stefan boundary conditions
Comparison theorems for the position-dependent mass Schrödinger equation
Multiscale methods for mechanical science of complex materials: Bridging from quantum to stochastic multiresolution continuum
Application of the quantum mechanical hyperviral theorems to even-power series potentials
Quantum information entropies for the \(\ell \)-state Pöschl-Teller-type potential
Exact solutions of the Schrödinger equation for the pseudoharmonic potential: an application to some diatomic molecules
Minimal representations of unitary operators and orthogonal polynomials on the unit circle
Riemann<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>ζ</mml:mi></mml:mrow></mml:math>function from wave-packet dynamics
Excited state quantum phase transitions in many-body systems
The Physical Nature of the Chemical Bond
Finite element approach for density functional theory calculations on locally-refined meshes
Mean energy of some interacting bosonic systems derived by virtue of the generalized Hellmann–Feynman theorem
Disordered crystals from first principles. I: Quantifying the configuration space
Topology of molecular electron density and electrostatic potential with DAMQT
Perfect state transfer in XX chains induced by boundary magnetic fields
Canonical perturbation expansions to large order from classical hypervirial and Hellmann–Feynman theorems
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
Electron-Nuclear Wave Functions in Multiphonon Processes
KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY
Comment on ``PDM Klein-Gordon oscillators in cosmic string spacetime in magnetic and Aharonov-Bohm flux fields within the Kaluza-Klein theory
Mini-symposium on automatic differentiation and its applications in the financial industry
DAMQT: a package for the analysis of electron density in molecules
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
BROKEN SYMMETRY AND TOPOLOGY IN PHOTONIC ANALOG OF GRAPHENE
A consistent description of the relativistic effects and three-body interactions in atomic nuclei
Axial Ratios in Hexagonal Crystals
Uniformly moving antiplane crack in flexoelectric materials
Electric and Magnetic Properties of the Hydrogen Molecule
The rotating harmonic oscillator revisited
Approximate solutions, thermal properties, and superstatistics solutions to Schrödinger equation
The stability of a wavefunction under a perturbation
Persistent currents in open spin chains
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
Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
Electron charge density: a clue from quantum chemistry for quantum foundations
The ground state of long-range Schrödinger equations and static \( q\overline{q} \) potential
On the calculation of bound-state energies supported by hyperbolic double well potentials
Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum
A novel proof of the DFT formula for the interatomic force field of molecular dynamics
Variational nature of eigenvalue problems with a parameter
Perturbation theory in quantum mechanics
Pseudoscalar mesons in a finite cubic volume with twisted boundary conditions
Spin resonance under topological driving fields

This page was built for publication: Forces in Molecules

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5776523)