Results 21 to 30 of about 2,072,080 (375)

Nuclear density functional theory

Advances in Physics: X, 2020
The goal of nuclear structure physics is to provide a complete understanding of the static properties of atomic nuclei, their excitation spectra, their response to external fields and their decays.
G. Colò
doaj   +1 more source

Toward density functional theory on quantum computers?

SciPost Physics, 2023
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with the wavefunction formalism.
Bruno Senjean, Saad Yalouz, Matthieu Saubanère
doaj   +1 more source

Orbital Optimized Density Functional Theory for Electronic Excited States. [PDF]

Journal of Physical Chemistry Letters, 2021
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems.
D. Hait, M. Head‐Gordon
semanticscholar   +1 more source

netDFT: JAVA Density Functional Theory for solid

SoftwareX, 2023
We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using the pseudopotential method to get a solid’s band structure and total energy.
Agung Danu Wijaya, Dedy Farhamsa, Darmawati Darwis   +2 more
doaj   +1 more source

Constrained Density Functional Theory [PDF]

Chemical Reviews, 2011
National Science Foundation (U.S.) (Grant CHE-1058219)
Kaduk, Benjamin James, Kowalczyk, Timothy Daniel, Van Voorhis, Troy   +2 more
openaire   +2 more sources

Alchemical perturbation density functional theory

Physical Review Research, 2020
We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates ...
Guido Falk von Rudorff, O. Anatole von Lilienfeld   +1 more
doaj   +1 more source

Stochastic density functional theory [PDF]

, 2018
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM).
Gibbs JW, Kamp MW, Karasiev VV, Morin J, Sabin JR, Soler JM, Szabo A   +6 more
core   +4 more sources

Pair Densities in Density Functional Theory [PDF]

Multiscale Modeling & Simulation, 2015
30 ...
Chen, Huajie, Friesecke, Gero
openaire   +3 more sources

Solitons in Nuclear Time-Dependent Density Functional Theory

Frontiers in Physics, 2020
The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
doaj   +1 more source

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

Journal of Chemical Physics, 2020
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations.
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitricǎ, A. Dominguez, S. Ehlert, M. Elstner, T. V. D. Heide, J. Hermann, S. Irle, J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. Lee, V. Lutsker, R. Maurer, S. K. Min, I. Mitchell, C. Negre, T. Niehaus, A. Niklasson, A. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, Cristián G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. Yu, T. Frauenheim   +38 more
semanticscholar   +1 more source