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In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
We present a compact, transportable system that produces Bose-Einstein condensates (BECs) near the surface of an integrated atom microchip. The system occupies a volume of 0.4 m^3 and operates at a repetition rate as high as 0.3 Hz.…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We investigate Bose-Einstein condensation for interacting bosons at zero and nonzero temperature. Functional renormalization provides us with a consistent method to compute the effect of fluctuations beyond the Bogoliubov approximation. For…
Nuclear energy density functional theory (DFT) provides a microscopic approach to describing nuclear masses. By incorporating pairing correlations and deformation within DFT, nuclear masses can be predicted with sub-MeV accuracy. A crucial…
We present a new exact method to numerically compute the thermodynamical properties of an interacting Bose gas in the canonical ensemble. As in our previous paper (Phys. Rev. A, 63 023606 (2001)), we write the density operator $\rho$ as an…
Trajectories provide dynamical information that is discarded in free energy calculations, for which we sought to design a scheme with the hope of saving cost for generating dynamical information. We first demonstrated that snapshots in a…
Increasing the luminosity of relativistic hadron beams is critical for the advancement of nuclear physics. Coherent electron cooling (CEC) promises to cool such beams significantly faster than alternative methods. We present simulations of…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
We suggest a new method of calculation of the equilibrium correlation functions of an arbitrary order for the interacting Fermi-gas model in the frame of the static fluctuation approximation (SFA) method. This method based only on the…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
We introduce a novel minimally-disturbing method for sub-nK thermometry in a Bose-Einstein condensate (BEC). Our technique is based on the Bose-polaron model; namely, an impurity embedded in the BEC acts as the thermometer. We propose to…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
Transition temperatures $T_{c}$ calculated using the BCS model electron-phonon interaction without any adjustable parameters agree with empirical values for quasi-2D cuprate superconductors. They follow from a two-dimensional gas of…