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We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation…
The absorption of light by a metal disturbs the electron distribution around the Fermi surface. Here, we calculate the phonon dispersion relations of free-electron-like metal, bcc sodium, with a stepwise electron distribution function by…
Electronic state calculations using quantum computers are mostly based on second quantization, which is suitable for qubit representation. Another way to describe electronic states on a quantum computer is first quantization, which is…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
We survey the use of spectroscopic imaging STM to probe the electronic structure of underdoped cuprates. Two distinct classes of electronic states are observed in both the d-wave superconducting (dSC) and the pseudogap (PG) phases. The…
Representation learning for the electronic structure problem is a major challenge of machine learning in computational condensed matter and materials physics. Within quantum mechanical first principles approaches, Kohn-Sham density…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.…
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.…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
We develop a method for computing self-energy of a biexciton state in a semiconductor nanostructure using many-body perturbation theory (MBPT) based on the density functional theory (DFT) simulation. We compute energies of low-energy…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…