Related papers: Dynamical pseudopotentials
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
This work focuses on the thermodynamics of pseudo-elastic models which represent the Mullins effect. Two established models are analyzed theoretically, their thermomechanical properties are derived, and certain critical points are…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
A physically motivated equation that determines the number of electrons of a molecule is proposed based on chemical common sense. It shows that all molecules are entangled in the number of electrons and results in the fundamental assumption…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
Most physical systems, whether classical or quantum mechanical, exhibit spherical symmetry. Angular momentum, denoted as $\ell$, is a conserved quantity that appears in the centrifugal potential when a particle moves under the influence of…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
We derive novel algorithms for optimization problems constrained by partial differential equations describing multiscale particle dynamics, including non-local integral terms representing interactions between particles. In particular, we…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…
In supersymmetric quantum mechanics, shape invariance is a sufficient condition for solvability. We show that all conventional additive shape invariant superpotentials that are independent of $\hbar$ obey two partial differential equations.…
We establish the presence of a spectral gap near the real axis for the damped wave equation on a manifold with negative curvature. This results holds under a dynamical condition expressed by the negativity of a topological pressure with…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…
This work formulates and gives grounds for general principles and theorems that question the energy function doctrine and its quantum version as a genuine law of nature without borders of adequacy. The emphasis is on the domain where the…
We critically examine the applicability of the effective potential within dynamical situations and find, in short, that the answer is negative. An important caveat of the use of an effective potential in dynamical equations of motion is an…
We discover that quantum dynamical tunneling, occurring between phase space regions in a classically forbidden way, can break conserved quantities in pseudointegrable systems. We rigorously prove that a conserved quantity in a class of…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We argue in favour of developing a comprehensive dynamical theory for rationalizing, predicting, designing, and machine learning nonequilibrium phenomena that occur in soft matter. To give guidance for navigating the theoretical and…