Related papers: Optimized effective potential forces with the plan…
The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander…
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
The analysis of Integrated Energy Systems (IES) is crucial for enhancing the comprehensive and complementary utilization of clean energy across China, significantly impacting the effective planning, operational coordination, and security…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
In the study of model electronic device systems where electrons are typically under confinement, a key obstacle is the need to iteratively solve the coupled Schr\"{o}dinger-Poisson (SP) equation. It is possible to bypass this obstacle by…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…
We present a generalized formulation of the Optimized Effective Potential (OEP) approach to the Self Interaction Correction (SIC) problem in Time Dependent (TD) Density Functional Theory (DFT). The formulation relies on the introduction of…
We identify generic protocols achieving optimal power extraction from a single active particle subject to continuous feedback control under the assumption that its spatial trajectory, but not its instantaneous self-propulsion force, is…
Method of invariants is used to obtain effective kp-Hamiltonian with position-dependent band parameters and correct boundary conditions for electron and hole envelope functions in A3B5-heterostructures with arbitrary interface orientation.…
The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable…
We present a comprehensive phase-space treatment of the motion of charged particles in electrodynamic traps. Focusing on five-wire surface-electrode Paul traps, we study the details of integrable and chaotic motion of a single ion. We…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…
The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…
We study the off-policy evaluation (OPE) problem in an infinite-horizon Markov decision process with continuous states and actions. We recast the $Q$-function estimation into a special form of the nonparametric instrumental variables (NPIV)…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…
Molecular dynamics (MD) simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of empirical interatomic potentials (EIPs) for different…