相关论文: Electronic structure methods: Augmented Waves, Pse…

Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…

Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppenheimer (BO) theory. Whereas BO theory stipulates that we…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

The dimension of the Hilbert space needed for the description of an interacting electron system increases exponentially with electron number $N$. As pointed out by W. Kohn this exponential wall problem (EWP) limits the concept of…

An eigenmode projection technique (EPT) is developed and employed to solve problems of electromagnetic resonance in closed cavities and scattering from discontinuities in guided-wave structures. The EPT invokes the eigenmodes of a canonical…

We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures,…

Scattering of electromagnetic waves by many small particles of arbitrary shapes is reduced rigorously to solving linear algebraic system of equations bypassing the usual usage of integral equations. The matrix elements of this linear…

We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…

The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…

Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time…

We study parametric amplification of electromagnetic waves using metasurfaces. We design a variable capacitor-loaded metasurface that can amplify incident electromagnetic waves. We analyze various regimes of operation of the system and find…

Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…

The objective of electrical impedance tomography is to reconstruct the internal conductivity of a physical body based on measurements of current and potential at a finite number of electrodes attached to its boundary. Although the…

In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…

The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…

The investigation employed the reductive perturbation approach to study the nonlinear propagation of shear Alfvenic waves in an electron-positron (EP) plasma medium. Utilizing the solitary wave solution of the derivative nonlinear…

A model quantum wire embedded in a matrix permeable to electron waves is investigated in terms of electronic states. The wire is assumed to have a 1D crystal structure. Through electron waves propagating in its surroundings, lateral modes…