scholarly journals Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

2016 ◽  
Vol 135 (1) ◽  
Author(s):  
J. C. Sancho-García ◽  
C. Adamo ◽  
A. J. Pérez-Jiménez
Keyword(s):  
Excited States ◽  
Density Functionals ◽  
Weakly Interacting

scholarly journals Variational calculations of excited states via direct optimization of the orbitals in DFT

2020 ◽  
Vol 224 ◽  
pp. 448-466 ◽  
Author(s):  
Gianluca Levi ◽  
Aleksei V. Ivanov ◽  
Hannes Jónsson
Keyword(s):  
Excited States ◽  
Electronic States ◽  
Optimization Method ◽  
Density Functionals ◽  
Excited Electronic States ◽  
Direct Optimization ◽  
Variational Calculations

A direct optimization method for obtaining excited electronic states using density functionals is presented.

VARIATIONAL DESCRIPTION OF WEAKLY INTERACTING BOSE GASES IN 3 DIMENSIONS

2006 ◽  
Vol 20 (30n31) ◽  
pp. 5061-5070
Author(s):  
F. MAZZANTI ◽  
M. SAARELA ◽  
V. APAJA
Keyword(s):  
Structure Function ◽  
Excited States ◽  
Hard Spheres ◽  
Dynamic Properties ◽  
Dynamic Structure ◽  
Basis Functions ◽  
Three Dimensions ◽  
Bose Gases ◽  
Weakly Interacting ◽  
Good Agreement

Static and dynamic properties of a weakly interacting Bose gas of Hard Spheres in three dimensions are studied in the framework of the Correlated Basis Functions (CBF) approximation. Results are compared with explicit expressions for the same quantities derived within the Bogoliubov model. Despite the good agreement in the energy of the groundstate and the excited states, other quantities such as the dynamic structure function present important differences that become more significant when the density is raised.

Accurate Prediction for Dynamic Hybrid Local and Charge Transfer Excited States from Optimally Tuned Range-Separated Density Functionals

2019 ◽  
Vol 123 (9) ◽  
pp. 5616-5625 ◽  
Author(s):  
Yanrong Jiang ◽  
Zhubin Hu ◽  
Bin Zhou ◽  
Cheng Zhong ◽  
Zhenrong Sun ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Accurate Prediction ◽  
Density Functionals ◽  
Dynamic Hybrid

Physical mechanism of super-deep penetration of solid microparticles into solid targets

2014 ◽  
Vol 23 (1-2) ◽  
pp. 21-26 ◽  
Author(s):  
Chengzhi Qi ◽  
Jianjie Chen
Keyword(s):  
Excited States ◽  
Degrees Of Freedom ◽  
Physical Mechanism ◽  
Target Material ◽  
Solid Particles ◽  
Deep Penetration ◽  
Interacting Particles ◽  
The Third ◽  
Weakly Interacting ◽  
Weakly Interacting Particles

AbstractThe phenomenon of super-deep penetration of solid microparticles into solid targets under shock has not been interpreted convincingly until now. The concept of highly excited states, developed by V.E. Panin and others, has opened a new path for the interpretation of this phenomenon. According to this concept, under the condition of a highly excited state, the number of allowable structure states in crystals significantly exceeds the number of atoms, i.e., in crystals, new degrees of freedom arise. Highly excited crystals become, in essence, a superposition of several structures. Therefore, in highly excited states, the material of target may be looked at as a system of weakly interacting particles. The application of the theory of a system of weakly interacting particles in this article shows that when the velocity of penetrating particles exceeds the velocity of the thermal motion of particles of the target material, the friction coefficient is inversely proportional to the third power of the relative velocity of penetrating particles. In this way, the effect of losing friction in the penetration of solid particles into solid targets is interpreted.

scholarly journals Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states

2017 ◽  
Vol 19 (15) ◽  
pp. 10177-10186 ◽  
Author(s):  
Jaewook Kim ◽  
Kwangwoo Hong ◽  
Sang-Yeon Hwang ◽  
Seongok Ryu ◽  
Sunghwan Choi ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Density Functionals ◽  
Virtual Orbitals

The locality of the Kohn–Sham potential in hybrid DFT results in physically meaningful virtual orbitals more suitable to excited state calculations.

scholarly journals Existence of density functionals for excited states and resonances

2007 ◽  
Vol 652 (2-3) ◽  
pp. 69-72 ◽  
Author(s):  
B.G. Giraud ◽  
K. Katō ◽  
A. Ohnishi ◽  
S.M.A. Rombouts
Keyword(s):  
Excited States ◽  
Density Functionals
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